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

C26H32Cl2N2O3S — CID 125087730

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

(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide (PubChem CID 125087730) has the molecular formula C26H32Cl2N2O3S and a molecular weight of 523.53 g/mol. Its IUPAC name is (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
• PubChem CID: 125087730
• Molecular Formula: C26H32Cl2N2O3S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 522.15
• IUPAC Name: (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-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)c(Cl)c2)C1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C26H32Cl2N2O3S/c1-2-25(21-11-10-19-6-3-4-7-20(19)15-21)29-26(31)22-8-5-13-30(16-22)34(32,33)17-18-9-12-23(27)24(28)14-18/h9-12,14-15,22,25H,2-8,13,16-17H2,1H3,(H,29,31)/t22-,25-/m0/s1
• InChIKey: YIISYODWZIYQCQ-DHLKQENFSA-N
• XLogP: 5.68
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide (CID 125087730) is (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-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)c(Cl)c2)C1)c1ccc2c(c1)CCCC2.

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

The InChIKey is YIISYODWZIYQCQ-DHLKQENFSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3S/c1-2-25(21-11-10-19-6-3-4-7-20(19)15-21)29-26(31)22-8-5-13-30(16-22)34(32,33)17-18-9-12-23(27)24(28)14-18/h9-12,14-15,22,25H,2-8,13,16-17H2,1H3,(H,29,31)/t22-,25-/m0/s1.

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

(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide has a molecular weight of 523.53 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 125087730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).