N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide

C17H19N3O2S — CID 122174787

IUPACN-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C17H19N3O2S/c1-2-3-11-18-23(21,22)14-9-10-15-16(12-14)20-17(19-15)13-7-5-4-6-8-13/h4-10,12,18H,2-3,11H2,1H3,(H,19,20)
InChIKeyXAYUUBGOSAKTSS-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.31
Rot. Bonds6

About N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide

N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide (PubChem CID 122174787) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
PubChem CID122174787
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C17H19N3O2S/c1-2-3-11-18-23(21,22)14-9-10-15-16(12-14)20-17(19-15)13-7-5-4-6-8-13/h4-10,12,18H,2-3,11H2,1H3,(H,19,20)
InChIKeyXAYUUBGOSAKTSS-UHFFFAOYSA-N
XLogP3.31
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide (CID 122174787) is N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is XAYUUBGOSAKTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-3-11-18-23(21,22)14-9-10-15-16(12-14)20-17(19-15)13-7-5-4-6-8-13/h4-10,12,18H,2-3,11H2,1H3,(H,19,20).
What are the key properties of N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide?
N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 329.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 122174787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).