(3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

C27H32N4O4S — CID 92888441

About (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

(3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (PubChem CID 92888441) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
• PubChem CID: 92888441
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCOCC4)ccc3n2)C1
• InChI: InChI=1S/C27H32N4O4S/c1-20-5-2-3-6-22(20)18-28-27(32)23-7-4-12-30(19-23)26-11-8-21-17-24(9-10-25(21)29-26)36(33,34)31-13-15-35-16-14-31/h2-3,5-6,8-11,17,23H,4,7,12-16,18-19H2,1H3,(H,28,32)/t23-/m0/s1
• InChIKey: NZXQFVYXDCAWBF-QHCPKHFHSA-N
• XLogP: 3.10
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (CID 92888441) is (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is Cc1ccccc1CNC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCOCC4)ccc3n2)C1.

What is the InChIKey of (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

The InChIKey is NZXQFVYXDCAWBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-20-5-2-3-6-22(20)18-28-27(32)23-7-4-12-30(19-23)26-11-8-21-17-24(9-10-25(21)29-26)36(33,34)31-13-15-35-16-14-31/h2-3,5-6,8-11,17,23H,4,7,12-16,18-19H2,1H3,(H,28,32)/t23-/m0/s1.

What are the key properties of (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?

(3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92888441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).