3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

C19H20N8O4S2 — CID 159946543

About 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 159946543) has the molecular formula C19H20N8O4S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
• PubChem CID: 159946543
• Molecular Formula: C19H20N8O4S2
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.10
• IUPAC Name: 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)[C@H]4CCNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1
• InChI: InChI=1S/C19H20N8O4S2/c20-19-25-13-3-1-2-12(16(13)26-19)11-4-5-14(32(28,29)10-6-7-22-8-10)17(33(21,30)31)15(11)18-23-9-24-27-18/h1-5,10,22H,6-9H2,(H3,20,25,26)(H2,21,30,31)/t10-/m0/s1
• InChIKey: OBOFZLCUETWVKM-JTQLQIEISA-N
• XLogP: 0.76
• TPSA: 198.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?

The IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 159946543) is 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?

The canonical SMILES for 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)[C@H]4CCNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1.

What is the InChIKey of 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?

The InChIKey is OBOFZLCUETWVKM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20N8O4S2/c20-19-25-13-3-1-2-12(16(13)26-19)11-4-5-14(32(28,29)10-6-7-22-8-10)17(33(21,30)31)15(11)18-23-9-24-27-18/h1-5,10,22H,6-9H2,(H3,20,25,26)(H2,21,30,31)/t10-/m0/s1.

What are the key properties of 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?

3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 488.56 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 159946543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).