N,N-diethyl-3-oxo-1,2-benzothiazole-2(3H)-carboxamide 1,1-dioxide 5443-42-5

Details:

【Name】
N,N-diethyl-3-oxo-1,2-benzothiazole-2(3H)-carboxamide 1,1-dioxide
【Iupac name】
N,N-diethyl-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
【CAS Registry number】
5443-42-5
【Synonyms】
n,n-diethyl-3-oxo-1,2-benzothiazole-2(3h)-carboxamide 1,1-dioxide
5443-42-5
NSC19668
AC1L5FOT
AC1Q6K7T
AR-1K2017
NSC-19668
N,N-diethyl-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
N,N-DIETHYL-7,9,9-TRIOXO-9-THIA-8-AZABICYCLO[4.3.0]NONA-1,3,5-TRIENE-8-CARBOXAMIDE
【Molecular Formula】
C12H14N2O4S (Products with the same molecular formula)
【Molecular Weight】
282.3156
【Inchi】
InChI=1/C12H14N2O4S/c1-3-13(4-2)12(16)14-11(15)9-7-5-6-8-10(9)19(14,17)18/h5-8H,3-4H2,1-2H3
【Canonical SMILES】
CCN(CC)C(=O)N1C(=O)C2=CC=CC=C2S1(=O)=O
【MOL File】
5443-42-5.mol
Chemical and Physical Properties
【Density】
1.406g/cm3
【Boiling Point】
439.3°C at 760 mmHg
【Refractive Index】
1.606
【Flash Point】
219.5°C
【Computed Properties】
Molecular Weight:282.31556 [g/mol]
Molecular Formula:C12H14N2O4S
XLogP3-AA:1.1
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:2
Exact Mass:282.067428
MonoIsotopic Mass:282.067428
Topological Polar Surface Area:83.1
Heavy Atom Count:19
Formal Charge:0
Complexity:478
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:4
Feature 3D Ring Count:2
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.6
CID Conformer Count:12