N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide

C31H35ClN4O4S — CID 59056405

About N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide (PubChem CID 59056405) has the molecular formula C31H35ClN4O4S and a molecular weight of 595.17 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide
• PubChem CID: 59056405
• Molecular Formula: C31H35ClN4O4S
• Molecular Weight: 595.17 g/mol
• Exact Mass: 594.21
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide
• SMILES: O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N(Cc1ccccc1)C1CN2CCC1CC2
• InChI: InChI=1S/C31H35ClN4O4S/c32-26-10-8-25-18-27(11-9-24(25)17-26)41(39,40)33-28-7-4-14-35(31(28)38)21-30(37)36(19-22-5-2-1-3-6-22)29-20-34-15-12-23(29)13-16-34/h1-3,5-6,8-11,17-18,23,28-29,33H,4,7,12-16,19-21H2/t28-,29?/m0/s1
• InChIKey: OWNBVHLHBOQEGT-XLTVJXRZSA-N
• XLogP: 3.89
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.17
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide (CID 59056405) is N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide is O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N(Cc1ccccc1)C1CN2CCC1CC2.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide?

The InChIKey is OWNBVHLHBOQEGT-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H35ClN4O4S/c32-26-10-8-25-18-27(11-9-24(25)17-26)41(39,40)33-28-7-4-14-35(31(28)38)21-30(37)36(19-22-5-2-1-3-6-22)29-20-34-15-12-23(29)13-16-34/h1-3,5-6,8-11,17-18,23,28-29,33H,4,7,12-16,19-21H2/t28-,29?/m0/s1.

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide has a molecular weight of 595.17 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetamide is sourced from PubChem (CID 59056405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).