(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

C28H30ClN3O6S2 — CID 125050364

About (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125050364) has the molecular formula C28H30ClN3O6S2 and a molecular weight of 604.15 g/mol. Its IUPAC name is (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
• PubChem CID: 125050364
• Molecular Formula: C28H30ClN3O6S2
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.13
• IUPAC Name: (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)C1
• InChI: InChI=1S/C28H30ClN3O6S2/c1-19-5-12-26(38-2)27(16-19)40(36,37)31-14-3-4-21(18-31)28(33)30-23-9-6-20-13-15-32(25(20)17-23)39(34,35)24-10-7-22(29)8-11-24/h5-12,16-17,21H,3-4,13-15,18H2,1-2H3,(H,30,33)/t21-/m0/s1
• InChIKey: VINPMLTXIPMVMI-NRFANRHFSA-N
• XLogP: 4.45
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?

The IUPAC name of (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 125050364) is (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)C1.

What is the InChIKey of (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?

The InChIKey is VINPMLTXIPMVMI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30ClN3O6S2/c1-19-5-12-26(38-2)27(16-19)40(36,37)31-14-3-4-21(18-31)28(33)30-23-9-6-20-13-15-32(25(20)17-23)39(34,35)24-10-7-22(29)8-11-24/h5-12,16-17,21H,3-4,13-15,18H2,1-2H3,(H,30,33)/t21-/m0/s1.

What are the key properties of (3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?

(3S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 604.15 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 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]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125050364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).