(3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide

C25H26ClN5O3S — CID 18665704

About (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide

(3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide (PubChem CID 18665704) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
• PubChem CID: 18665704
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)cc1
• InChI: InChI=1S/C25H26ClN5O3S/c26-22-4-1-5-24(13-22)35(33,34)31-12-2-3-21(17-31)25(32)29-11-10-23-15-28-18-30(23)16-20-8-6-19(14-27)7-9-20/h1,4-9,13,15,18,21H,2-3,10-12,16-17H2,(H,29,32)/t21-/m0/s1
• InChIKey: PYUIVRPLBMMQTM-NRFANRHFSA-N
• XLogP: 3.22
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide (CID 18665704) is (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)cc1.

What is the InChIKey of (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide?

The InChIKey is PYUIVRPLBMMQTM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c26-22-4-1-5-24(13-22)35(33,34)31-12-2-3-21(17-31)25(32)29-11-10-23-15-28-18-30(23)16-20-8-6-19(14-27)7-9-20/h1,4-9,13,15,18,21H,2-3,10-12,16-17H2,(H,29,32)/t21-/m0/s1.

What are the key properties of (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide?

(3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 18665704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).