1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C32H45ClN4O4S — CID 139989027

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 139989027) has the molecular formula C32H45ClN4O4S and a molecular weight of 617.26 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 139989027
• Molecular Formula: C32H45ClN4O4S
• Molecular Weight: 617.26 g/mol
• Exact Mass: 616.29
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(NC(C)C)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C32H45ClN4O4S/c1-23(2)34-27-7-10-29(11-8-27)42(40,41)30-14-18-35(19-15-30)16-5-17-37(28-9-6-24(3)31(33)22-28)32(39)26-12-20-36(21-13-26)25(4)38/h6-11,22-23,26,30,34H,5,12-21H2,1-4H3
• InChIKey: QRDSFSBGXJKYTJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.26
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 139989027) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(NC(C)C)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is QRDSFSBGXJKYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN4O4S/c1-23(2)34-27-7-10-29(11-8-27)42(40,41)30-14-18-35(19-15-30)16-5-17-37(28-9-6-24(3)31(33)22-28)32(39)26-12-20-36(21-13-26)25(4)38/h6-11,22-23,26,30,34H,5,12-21H2,1-4H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 617.26 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(propan-2-ylamino)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 139989027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).