2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide

C17H18N4O4S — CID 171977614

IUPAC2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide
SMILESCCCCc1nc2ccc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C17H18N4O4S/c1-2-3-8-17-18-13-10-9-12(11-15(13)19-17)26(24,25)20-14-6-4-5-7-16(14)21(22)23/h4-7,9-11,20H,2-3,8H2,1H3,(H,18,19)
InChIKeyVIXQMGCJGWVWLL-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.61
Rot. Bonds7

About 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide

2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide (PubChem CID 171977614) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide
PubChem CID171977614
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide
SMILESCCCCc1nc2ccc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C17H18N4O4S/c1-2-3-8-17-18-13-10-9-12(11-15(13)19-17)26(24,25)20-14-6-4-5-7-16(14)21(22)23/h4-7,9-11,20H,2-3,8H2,1H3,(H,18,19)
InChIKeyVIXQMGCJGWVWLL-UHFFFAOYSA-N
XLogP3.61
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
N-(2-nitrophenyl)naphthalene-2-sulfonamide
CID 19203612
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
2-chloro-N-(2-nitrophenyl)pyridine-4-sulfonamide
CID 61051817
N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370021
dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 160933616
2-butyl-3H-benzimidazol-5-amine
CID 23301932
4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide
CID 65481606
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 122174787

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide (CID 171977614) is 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide is CCCCc1nc2ccc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide?
The InChIKey is VIXQMGCJGWVWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-2-3-8-17-18-13-10-9-12(11-15(13)19-17)26(24,25)20-14-6-4-5-7-16(14)21(22)23/h4-7,9-11,20H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide?
2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide has a molecular weight of 374.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(2-nitrophenyl)-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 171977614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).