N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide

C25H22ClN3O5S3 — CID 100767128

IUPACN-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
SMILESCN(c1ccc2sc(C(=O)Nc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CC4)cc2c1)S(C)(=O)=O
InChIInChI=1S/C25H22ClN3O5S3/c1-28(36(2,31)32)20-7-10-23-17(13-20)14-24(35-23)25(30)27-19-6-3-16-11-12-29(22(16)15-19)37(33,34)21-8-4-18(26)5-9-21/h3-10,13-15H,11-12H2,1-2H3,(H,27,30)
InChIKeyHPTUDPWSXBUJJR-UHFFFAOYSA-N
MW576.12 g/mol
LogP4.95
Rot. Bonds6

About N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide

N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide (PubChem CID 100767128) has the molecular formula C25H22ClN3O5S3 and a molecular weight of 576.12 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
PubChem CID100767128
Molecular FormulaC25H22ClN3O5S3
Molecular Weight576.12 g/mol
Exact Mass575.04
IUPAC NameN-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
SMILESCN(c1ccc2sc(C(=O)Nc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CC4)cc2c1)S(C)(=O)=O
InChIInChI=1S/C25H22ClN3O5S3/c1-28(36(2,31)32)20-7-10-23-17(13-20)14-24(35-23)25(30)27-19-6-3-16-11-12-29(22(16)15-19)37(33,34)21-8-4-18(26)5-9-21/h3-10,13-15H,11-12H2,1-2H3,(H,27,30)
InChIKeyHPTUDPWSXBUJJR-UHFFFAOYSA-N
XLogP4.95
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.12
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
1-(4-chlorophenyl)sulfonyl-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2,3-dihydroindole-5-carboxamide
CID 100765353
2-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]acetamide
CID 100787371
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11234881
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 100799321
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100790258
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 100794243
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69281993
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
N-(2,4-difluorophenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810288

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide (CID 100767128) is N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide is CN(c1ccc2sc(C(=O)Nc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CC4)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is HPTUDPWSXBUJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S3/c1-28(36(2,31)32)20-7-10-23-17(13-20)14-24(35-23)25(30)27-19-6-3-16-11-12-29(22(16)15-19)37(33,34)21-8-4-18(26)5-9-21/h3-10,13-15H,11-12H2,1-2H3,(H,27,30).
What are the key properties of N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 576.12 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100767128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).