(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide

C26H25N7O3S — CID 59552678

About (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide

(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide (PubChem CID 59552678) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide
• PubChem CID: 59552678
• Molecular Formula: C26H25N7O3S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.17
• IUPAC Name: (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide
• SMILES: Cn1c(CNC(=O)[C@H](Cc2ccccc2)n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)nc2ccccc21
• InChI: InChI=1S/C26H25N7O3S/c1-32-23-10-6-5-9-21(23)29-25(32)16-28-26(34)24(15-18-7-3-2-4-8-18)33-17-22(30-31-33)19-11-13-20(14-12-19)37(27,35)36/h2-14,17,24H,15-16H2,1H3,(H,28,34)(H2,27,35,36)/t24-/m0/s1
• InChIKey: WTVGWQZSJNGNOF-DEOSSOPVSA-N
• XLogP: 2.58
• TPSA: 137.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide?

The IUPAC name of (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide (CID 59552678) is (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide.

What is the SMILES notation for (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide?

The canonical SMILES for (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide is Cn1c(CNC(=O)[C@H](Cc2ccccc2)n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)nc2ccccc21.

What is the InChIKey of (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide?

The InChIKey is WTVGWQZSJNGNOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-32-23-10-6-5-9-21(23)29-25(32)16-28-26(34)24(15-18-7-3-2-4-8-18)33-17-22(30-31-33)19-11-13-20(14-12-19)37(27,35)36/h2-14,17,24H,15-16H2,1H3,(H,28,34)(H2,27,35,36)/t24-/m0/s1.

What are the key properties of (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide?

(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide has a molecular weight of 515.60 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide is sourced from PubChem (CID 59552678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).