1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

C26H39ClN4O4S — CID 45378157

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (PubChem CID 45378157) has the molecular formula C26H39ClN4O4S and a molecular weight of 539.14 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 45378157
• Molecular Formula: C26H39ClN4O4S
• Molecular Weight: 539.14 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NS(C)(=O)=O)C3)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C26H39ClN4O4S/c1-18-5-6-24(17-25(18)27)31(26(33)20-9-13-29(14-10-20)19(2)32)12-4-11-30-22-7-8-23(30)16-21(15-22)28-36(3,34)35/h5-6,17,20-23,28H,4,7-16H2,1-3H3
• InChIKey: CNWOXJCCZBHVRP-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.14
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (CID 45378157) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NS(C)(=O)=O)C3)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

The InChIKey is CNWOXJCCZBHVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN4O4S/c1-18-5-6-24(17-25(18)27)31(26(33)20-9-13-29(14-10-20)19(2)32)12-4-11-30-22-7-8-23(30)16-21(15-22)28-36(3,34)35/h5-6,17,20-23,28H,4,7-16H2,1-3H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide has a molecular weight of 539.14 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-(methanesulfonamido)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 45378157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).