N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide

C19H19N5O5S2 — CID 157161383

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide (PubChem CID 157161383) has the molecular formula C19H19N5O5S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide
• PubChem CID: 157161383
• Molecular Formula: C19H19N5O5S2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.08
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide
• SMILES: C=S(=O)(O)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1
• InChI: InChI=1S/C19H19N5O5S2/c1-12-17(18(25)24(23(12)2)13-7-5-4-6-8-13)22-31(28,29)14-9-10-15-16(11-14)21-19(20-15)30(3,26)27/h4-11,22H,3H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: KLTLOOGGZLTOHN-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 139.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide (CID 157161383) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide is C=S(=O)(O)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide?

The InChIKey is KLTLOOGGZLTOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S2/c1-12-17(18(25)24(23(12)2)13-7-5-4-6-8-13)22-31(28,29)14-9-10-15-16(11-14)21-19(20-15)30(3,26)27/h4-11,22H,3H2,1-2H3,(H,20,21)(H,26,27).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide has a molecular weight of 461.53 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 157161383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).