(3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

C27H31ClN4O4S — CID 98296000

About (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

(3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (PubChem CID 98296000) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
• PubChem CID: 98296000
• Molecular Formula: C27H31ClN4O4S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.18
• IUPAC Name: (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
• SMILES: COc1ccc(NC(=O)[C@H]2CCCN(c3ccc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)C2)cc1Cl
• InChI: InChI=1S/C27H31ClN4O4S/c1-36-25-11-8-21(17-23(25)28)29-27(33)20-6-5-13-31(18-20)26-12-7-19-16-22(9-10-24(19)30-26)37(34,35)32-14-3-2-4-15-32/h7-12,16-17,20H,2-6,13-15,18H2,1H3,(H,29,33)/t20-/m0/s1
• InChIKey: NZPZXPBRPGQKHU-FQEVSTJZSA-N
• XLogP: 4.93
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (CID 98296000) is (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCCN(c3ccc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)C2)cc1Cl.

What is the InChIKey of (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The InChIKey is NZPZXPBRPGQKHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c1-36-25-11-8-21(17-23(25)28)29-27(33)20-6-5-13-31(18-20)26-12-7-19-16-22(9-10-24(19)30-26)37(34,35)32-14-3-2-4-15-32/h7-12,16-17,20H,2-6,13-15,18H2,1H3,(H,29,33)/t20-/m0/s1.

What are the key properties of (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

(3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide has a molecular weight of 543.09 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 98296000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).