(3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

C27H31ClN4O3S — CID 92867049

About (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

(3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (PubChem CID 92867049) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
• PubChem CID: 92867049
• Molecular Formula: C27H31ClN4O3S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.18
• IUPAC Name: (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1
• InChI: InChI=1S/C27H31ClN4O3S/c28-24-9-3-2-7-21(24)18-29-27(33)22-8-6-14-31(19-22)26-13-10-20-17-23(11-12-25(20)30-26)36(34,35)32-15-4-1-5-16-32/h2-3,7,9-13,17,22H,1,4-6,8,14-16,18-19H2,(H,29,33)/t22-/m0/s1
• InChIKey: KEYWKKMBFCTBEH-QFIPXVFZSA-N
• XLogP: 4.60
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (CID 92867049) is (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is O=C(NCc1ccccc1Cl)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1.

What is the InChIKey of (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The InChIKey is KEYWKKMBFCTBEH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c28-24-9-3-2-7-21(24)18-29-27(33)22-8-6-14-31(19-22)26-13-10-20-17-23(11-12-25(20)30-26)36(34,35)32-15-4-1-5-16-32/h2-3,7,9-13,17,22H,1,4-6,8,14-16,18-19H2,(H,29,33)/t22-/m0/s1.

What are the key properties of (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

(3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide has a molecular weight of 527.09 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92867049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).