-
Name
Benzamide, 5-((aminosulfonyl)methylamino)-4-chloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-
- EINECS
- CAS No. 90763-45-4
- Article Data1
- CAS DataBase
- Density 1.326g/cm3
- Solubility
- Melting Point
- Formula C16H25ClN4O4S
- Boiling Point
- Molecular Weight 404.918
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Benzamide, 5-((aminosulfonyl)methylamino)-4-chloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy- Specification
The Benzamide, 5-((aminosulfonyl)methylamino)-4-chloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-, with CAS registry number 90763-45-4, has the systematic name of 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-(methyl-sulfamoyl-amino)benzamide. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C16H25ClN4O4S.
Physical properties of Benzamide, 5-((aminosulfonyl)methylamino)-4-chloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxy-: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 8; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 7; (5)Polar Surface Area: 113.35 Å2; (6)Index of Refraction: 1.579; (7)Molar Refractivity: 101.52 cm3; (8)Molar Volume: 305.3 cm3; (9)Polarizability: 40.24×10-24cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: CCN2CCCC2CNC(=O)c1cc(N(C)S(N)(=O)=O)c(Cl)cc1OC
(2)InChI: InChI=1/C16H25ClN4O4S/c1-4-21-7-5-6-11(21)10-19-16(22)12-8-14(20(2)26(18,23)24)13(17)9-15(12)25-3/h8-9,11H,4-7,10H2,1-3H3,(H,19,22)(H2,18,23,24)
(3)InChIKey: WXXUSBVEISPEKQ-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C16H25ClN4O4S/c1-4-21-7-5-6-11(21)10-19-16(22)12-8-14(20(2)26(18,23)24)13(17)9-15(12)25-3/h8-9,11H,4-7,10H2,1-3H3,(H,19,22)(H2,18,23,24)
(5)Std. InChIKey: WXXUSBVEISPEKQ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | Journal of Medicinal Chemistry. Vol. 27, Pg. 1137, 1984. |
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