4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide

C31H29N5O5S2 — CID 3953971

About 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide

4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (PubChem CID 3953971) has the molecular formula C31H29N5O5S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
• PubChem CID: 3953971
• Molecular Formula: C31H29N5O5S2
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.16
• IUPAC Name: 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C31H29N5O5S2/c1-22-7-6-10-24(19-22)21-42-31-33-32-30(35(31)25-11-13-26(14-12-25)36(37)38)29(20-23-8-4-3-5-9-23)34-43(39,40)28-17-15-27(41-2)16-18-28/h3-19,29,34H,20-21H2,1-2H3
• InChIKey: ADQUAWJKBFGDCX-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?

The IUPAC name of 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (CID 3953971) is 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?

The InChIKey is ADQUAWJKBFGDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5S2/c1-22-7-6-10-24(19-22)21-42-31-33-32-30(35(31)25-11-13-26(14-12-25)36(37)38)29(20-23-8-4-3-5-9-23)34-43(39,40)28-17-15-27(41-2)16-18-28/h3-19,29,34H,20-21H2,1-2H3.

What are the key properties of 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?

4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 615.74 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 3953971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).