2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C31H24FN5O3S2 — CID 71694975

About 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 71694975) has the molecular formula C31H24FN5O3S2 and a molecular weight of 597.70 g/mol. Its IUPAC name is 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• PubChem CID: 71694975
• Molecular Formula: C31H24FN5O3S2
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.13
• IUPAC Name: 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H24FN5O3S2/c1-21-11-15-23(16-12-21)33-29(38)20-41-31-35-34-30(37(31)24-17-13-22(32)14-18-24)27-19-36(28-10-6-5-9-26(27)28)42(39,40)25-7-3-2-4-8-25/h2-19H,20H2,1H3,(H,33,38)
• InChIKey: DMYGOIXYWVBERF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 71694975) is 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2-c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

The InChIKey is DMYGOIXYWVBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O3S2/c1-21-11-15-23(16-12-21)33-29(38)20-41-31-35-34-30(37(31)24-17-13-22(32)14-18-24)27-19-36(28-10-6-5-9-26(27)28)42(39,40)25-7-3-2-4-8-25/h2-19H,20H2,1H3,(H,33,38).

What are the key properties of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 597.70 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 71694975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).