1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide

C23H27N5O4S2 — CID 133159576

About 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide

1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 133159576) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
• PubChem CID: 133159576
• Molecular Formula: C23H27N5O4S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.15
• IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)C2)cc1
• InChI: InChI=1S/C23H27N5O4S2/c1-32-19-9-11-20(12-10-19)34(30,31)28-14-5-8-18(16-28)22(29)24-13-15-33-23-25-21(26-27-23)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: IOHWBIRSMMWVEB-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide (CID 133159576) is 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)C2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?

The InChIKey is IOHWBIRSMMWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-32-19-9-11-20(12-10-19)34(30,31)28-14-5-8-18(16-28)22(29)24-13-15-33-23-25-21(26-27-23)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3,(H,24,29)(H,25,26,27).

What are the key properties of 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?

1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133159576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).