2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide

C28H27ClN6O3S2 — CID 135585115

About 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide

2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide (PubChem CID 135585115) has the molecular formula C28H27ClN6O3S2 and a molecular weight of 595.15 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
• PubChem CID: 135585115
• Molecular Formula: C28H27ClN6O3S2
• Molecular Weight: 595.15 g/mol
• Exact Mass: 594.13
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H27ClN6O3S2/c1-3-34(4-2)40(37,38)22-15-11-20(12-16-22)31-26(36)18-39-28-33-32-27(35(28)21-13-9-19(29)10-14-21)24-17-30-25-8-6-5-7-23(24)25/h5-17,30H,3-4,18H2,1-2H3,(H,31,36)
• InChIKey: AQEBNQUJASXBRJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.15
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide (CID 135585115) is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide?

The InChIKey is AQEBNQUJASXBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3S2/c1-3-34(4-2)40(37,38)22-15-11-20(12-16-22)31-26(36)18-39-28-33-32-27(35(28)21-13-9-19(29)10-14-21)24-17-30-25-8-6-5-7-23(24)25/h5-17,30H,3-4,18H2,1-2H3,(H,31,36).

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide?

2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide has a molecular weight of 595.15 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 135585115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).