(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide

C25H26ClN3O6S2 — CID 100784066

IUPAC(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)NS(C)(=O)=O)cc1
InChIInChI=1S/C25H26ClN3O6S2/c1-35-21-9-4-17(5-10-21)23(28-36(2,31)32)16-25(30)27-20-8-3-18-13-14-29(24(18)15-20)37(33,34)22-11-6-19(26)7-12-22/h3-12,15,23,28H,13-14,16H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyRAAKPCJSGWKDGT-QHCPKHFHSA-N
MW564.09 g/mol
LogP3.72
Rot. Bonds9

About (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide

(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide (PubChem CID 100784066) has the molecular formula C25H26ClN3O6S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
PubChem CID100784066
Molecular FormulaC25H26ClN3O6S2
Molecular Weight564.09 g/mol
Exact Mass563.10
IUPAC Name(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)NS(C)(=O)=O)cc1
InChIInChI=1S/C25H26ClN3O6S2/c1-35-21-9-4-17(5-10-21)23(28-36(2,31)32)16-25(30)27-20-8-3-18-13-14-29(24(18)15-20)37(33,34)22-11-6-19(26)7-12-22/h3-12,15,23,28H,13-14,16H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyRAAKPCJSGWKDGT-QHCPKHFHSA-N
XLogP3.72
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 100794243
(3R)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100800649
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 133255422
(3S)-N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784326
(3S)-N-(4-chloro-2-methylphenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784376
methyl N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 16835393
(3R)-N-(4-fluorophenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784349
N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-3-methylbutanamide
CID 27368896
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100790258
N-(4-acetamidophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 133255322
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 133255288
(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(3-methylphenyl)propanamide
CID 100784306

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide (CID 100784066) is (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)NS(C)(=O)=O)cc1.
What is the InChIKey of (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The InChIKey is RAAKPCJSGWKDGT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26ClN3O6S2/c1-35-21-9-4-17(5-10-21)23(28-36(2,31)32)16-25(30)27-20-8-3-18-13-14-29(24(18)15-20)37(33,34)22-11-6-19(26)7-12-22/h3-12,15,23,28H,13-14,16H2,1-2H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide has a molecular weight of 564.09 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 100784066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).