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

C22H26N8O5S2 — CID 149293451

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

3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 149293451) has the molecular formula C22H26N8O5S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
• PubChem CID: 149293451
• Molecular Formula: C22H26N8O5S2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.15
• IUPAC Name: 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)C4CCN(CCO)CC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1
• InChI: InChI=1S/C22H26N8O5S2/c23-22-27-16-3-1-2-15(19(16)28-22)14-4-5-17(20(37(24,34)35)18(14)21-25-12-26-29-21)36(32,33)13-6-8-30(9-7-13)10-11-31/h1-5,13,31H,6-12H2,(H3,23,27,28)(H2,24,34,35)
• InChIKey: XVHVVSQDHOCSIG-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 209.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 149293451) is 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-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-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?

The canonical SMILES for 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)C4CCN(CCO)CC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1.

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

The InChIKey is XVHVVSQDHOCSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O5S2/c23-22-27-16-3-1-2-15(19(16)28-22)14-4-5-17(20(37(24,34)35)18(14)21-25-12-26-29-21)36(32,33)13-6-8-30(9-7-13)10-11-31/h1-5,13,31H,6-12H2,(H3,23,27,28)(H2,24,34,35).

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

3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 546.64 g/mol, XLogP of 0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 149293451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).