1,1'-[oxybis(benzene-4,1-diylsulfonyl)]diazepane 5343-58-8

Details:

Identification and Related Records
【Name】
1,1'-[oxybis(benzene-4,1-diylsulfonyl)]diazepane
【CAS Registry number】
5343-58-8
【Synonyms】
ZINC00826749
AC1LL0A3
Ambcb5343588
Oprea1_100248
Oprea1_642346
MolPort-001-932-168
CCG-17940
AKOS000731097
BAS 00428545
1-[4-[4-(azepan-1-ylsulfonyl)phenoxy]phenyl]sulfonylazepane
【Molecular Formula】
C24H32N2O5S2 (Products with the same molecular formula)
【Molecular Weight】
492.65128
【Inchi】
InChI=1S/C24H32N2O5S2/c27-32(28,25-17-5-1-2-6-18-25)23-13-9-21(10-14-23)31-22-11-15-24(16-12-22)33(29,30)26-19-7-3-4-8-20-26/h9-16H,1-8,17-20H2
【InChIKey】
RSXYTKSAXLDNIO-UHFFFAOYSA-N
【Canonical SMILES】
C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4
Chemical and Physical Properties
【Density】
1.275g/cm3
【Boiling Point】
635.4°C at 760 mmHg
【Refractive Index】
1.588
【Flash Point】
338°C
【Computed Properties】
Molecular Weight:492.65128 [g/mol]
Molecular Formula:C24H32N2O5S2
XLogP3-AA:4.2
H-Bond Donor:0
H-Bond Acceptor:7
Rotatable Bond Count:6
Exact Mass:492.175264
MonoIsotopic Mass:492.175264
Topological Polar Surface Area:101
Heavy Atom Count:33
Formal Charge:0
Complexity:721
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Ring Count:4
Effective Rotor Count:8.8
Conformer Sampling RMSD:1
CID Conformer Count:94