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

C25H31N5O4S2 — CID 125049321

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

(3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 125049321) has the molecular formula C25H31N5O4S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is (3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
• PubChem CID: 125049321
• Molecular Formula: C25H31N5O4S2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.18
• IUPAC Name: (3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)C2)cc1C
• InChI: InChI=1S/C25H31N5O4S2/c1-3-34-22-12-11-21(16-18(22)2)36(32,33)30-14-7-10-20(17-30)24(31)26-13-15-35-25-27-23(28-29-25)19-8-5-4-6-9-19/h4-6,8-9,11-12,16,20H,3,7,10,13-15,17H2,1-2H3,(H,26,31)(H,27,28,29)/t20-/m0/s1
• InChIKey: PQUWPPDQOKIPLV-FQEVSTJZSA-N
• XLogP: 3.49
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.49
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 (3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide (CID 125049321) is (3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)C2)cc1C.

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

The InChIKey is PQUWPPDQOKIPLV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O4S2/c1-3-34-22-12-11-21(16-18(22)2)36(32,33)30-14-7-10-20(17-30)24(31)26-13-15-35-25-27-23(28-29-25)19-8-5-4-6-9-19/h4-6,8-9,11-12,16,20H,3,7,10,13-15,17H2,1-2H3,(H,26,31)(H,27,28,29)/t20-/m0/s1.

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

(3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125049321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).