(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide

C26H33ClN2O3S — CID 125086257

About (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide

(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide (PubChem CID 125086257) has the molecular formula C26H33ClN2O3S and a molecular weight of 489.08 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
• PubChem CID: 125086257
• Molecular Formula: C26H33ClN2O3S
• Molecular Weight: 489.08 g/mol
• Exact Mass: 488.19
• IUPAC Name: (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
• SMILES: CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C26H33ClN2O3S/c1-2-25(22-12-11-20-6-3-4-7-21(20)16-22)28-26(30)23-8-5-15-29(17-23)33(31,32)18-19-9-13-24(27)14-10-19/h9-14,16,23,25H,2-8,15,17-18H2,1H3,(H,28,30)/t23-,25+/m0/s1
• InChIKey: VDJDHCGZNVVBDU-UKILVPOCSA-N
• XLogP: 5.03
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.08
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide (CID 125086257) is (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide is CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2.

What is the InChIKey of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide?

The InChIKey is VDJDHCGZNVVBDU-UKILVPOCSA-N. The full InChI is InChI=1S/C26H33ClN2O3S/c1-2-25(22-12-11-20-6-3-4-7-21(20)16-22)28-26(30)23-8-5-15-29(17-23)33(31,32)18-19-9-13-24(27)14-10-19/h9-14,16,23,25H,2-8,15,17-18H2,1H3,(H,28,30)/t23-,25+/m0/s1.

What are the key properties of (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide?

(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide has a molecular weight of 489.08 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 125086257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).