4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide

C23H20ClN3O4S2 — CID 100540586

IUPAC4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)ccc21
InChIInChI=1S/C23H20ClN3O4S2/c1-3-27-20-13-8-17(14-21(20)32-23(27)29)25-22(28)15-4-9-18(10-5-15)26(2)33(30,31)19-11-6-16(24)7-12-19/h4-14H,3H2,1-2H3,(H,25,28)
InChIKeyWJYNSCRZUZIZFH-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.81
Rot. Bonds6

About 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide

4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100540586) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
PubChem CID100540586
Molecular FormulaC23H20ClN3O4S2
Molecular Weight502.02 g/mol
Exact Mass501.06
IUPAC Name4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)ccc21
InChIInChI=1S/C23H20ClN3O4S2/c1-3-27-20-13-8-17(14-21(20)32-23(27)29)25-22(28)15-4-9-18(10-5-15)26(2)33(30,31)19-11-6-16(24)7-12-19/h4-14H,3H2,1-2H3,(H,25,28)
InChIKeyWJYNSCRZUZIZFH-UHFFFAOYSA-N
XLogP4.81
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100539664
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100540625
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
CID 100542916
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 100547061
4-[ethylsulfonyl(methyl)amino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100553547
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538732
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3,5-dimethylphenyl)benzamide
CID 5200570
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 100540127
4-[methyl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100528512
4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 100541317
N-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 2966578
4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide
CID 100540799

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide (CID 100540586) is 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)ccc21.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is WJYNSCRZUZIZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c1-3-27-20-13-8-17(14-21(20)32-23(27)29)25-22(28)15-4-9-18(10-5-15)26(2)33(30,31)19-11-6-16(24)7-12-19/h4-14H,3H2,1-2H3,(H,25,28).
What are the key properties of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 502.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100540586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).