3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C27H45ClN4O4S — CID 67192954

About 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67192954) has the molecular formula C27H45ClN4O4S and a molecular weight of 557.20 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67192954
• Molecular Formula: C27H45ClN4O4S
• Molecular Weight: 557.20 g/mol
• Exact Mass: 556.29
• IUPAC Name: 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCNS(C)(=O)=O)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C27H45ClN4O4S/c1-29-19-25(17-21-9-4-3-5-10-21)31-26(33)32-16-7-12-23(20-32)27(34,14-8-15-30-37(2,35)36)22-11-6-13-24(28)18-22/h6,11,13,18,21,23,25,29-30,34H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,33)
• InChIKey: HNBRZLZXNNPMLA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.20
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67192954) is 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCNS(C)(=O)=O)c2cccc(Cl)c2)C1.

What is the InChIKey of 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is HNBRZLZXNNPMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45ClN4O4S/c1-29-19-25(17-21-9-4-3-5-10-21)31-26(33)32-16-7-12-23(20-32)27(34,14-8-15-30-37(2,35)36)22-11-6-13-24(28)18-22/h6,11,13,18,21,23,25,29-30,34H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,33).

What are the key properties of 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 557.20 g/mol, XLogP of 3.84, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67192954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).