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

C25H30Cl2N2O3S — CID 125064514

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

(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 125064514) has the molecular formula C25H30Cl2N2O3S and a molecular weight of 509.50 g/mol. Its IUPAC name is (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 125064514
• Molecular Formula: C25H30Cl2N2O3S
• Molecular Weight: 509.50 g/mol
• Exact Mass: 508.14
• IUPAC Name: (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C25H30Cl2N2O3S/c1-17(19-9-8-18-5-2-3-6-20(18)13-19)28-25(30)21-7-4-12-29(15-21)33(31,32)16-22-10-11-23(26)14-24(22)27/h8-11,13-14,17,21H,2-7,12,15-16H2,1H3,(H,28,30)/t17-,21+/m1/s1
• InChIKey: XRBQCAIATWIAGH-UTKZUKDTSA-N
• XLogP: 5.29
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide (CID 125064514) is (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide is C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc2c(c1)CCCC2.

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

The InChIKey is XRBQCAIATWIAGH-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3S/c1-17(19-9-8-18-5-2-3-6-20(18)13-19)28-25(30)21-7-4-12-29(15-21)33(31,32)16-22-10-11-23(26)14-24(22)27/h8-11,13-14,17,21H,2-7,12,15-16H2,1H3,(H,28,30)/t17-,21+/m1/s1.

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

(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 509.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125064514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).