5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide

C24H21ClN2O3S2 — CID 50810455

IUPAC5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1)c1ccccc1
InChIInChI=1S/C24H21ClN2O3S2/c1-16(17-6-4-3-5-7-17)26-24(28)23-15-18-14-20(10-13-22(18)31-23)27(2)32(29,30)21-11-8-19(25)9-12-21/h3-16H,1-2H3,(H,26,28)
InChIKeyYXWRRDARHJZGAL-UHFFFAOYSA-N
MW485.03 g/mol
LogP5.87
Rot. Bonds6

About 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide

5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 50810455) has the molecular formula C24H21ClN2O3S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
PubChem CID50810455
Molecular FormulaC24H21ClN2O3S2
Molecular Weight485.03 g/mol
Exact Mass484.07
IUPAC Name5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1)c1ccccc1
InChIInChI=1S/C24H21ClN2O3S2/c1-16(17-6-4-3-5-7-17)26-24(28)23-15-18-14-20(10-13-22(18)31-23)27(2)32(29,30)21-11-8-19(25)9-12-21/h3-16H,1-2H3,(H,26,28)
InChIKeyYXWRRDARHJZGAL-UHFFFAOYSA-N
XLogP5.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 124537222
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11234881
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
N-[1-(4-chlorophenyl)ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 112761400
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246826
5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 50810511
N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810390
5-[benzenesulfonyl(methyl)amino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 50810295
4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methyl-N-(1-phenylethyl)benzamide
CID 132672717
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
3-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 132673967
N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 99938854

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide (CID 50810455) is 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide is CC(NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1)c1ccccc1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YXWRRDARHJZGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S2/c1-16(17-6-4-3-5-7-17)26-24(28)23-15-18-14-20(10-13-22(18)31-23)27(2)32(29,30)21-11-8-19(25)9-12-21/h3-16H,1-2H3,(H,26,28).
What are the key properties of 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide?
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50810455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).