N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide

C14H12N4O4S — CID 30160078

IUPACN-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc2nc(CNS(=O)(=O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C14H12N4O4S/c19-18(20)10-6-7-12-13(8-10)17-14(16-12)9-15-23(21,22)11-4-2-1-3-5-11/h1-8,15H,9H2,(H,16,17)
InChIKeyOZRCSYFMXZBHNZ-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.95
Rot. Bonds5

About N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide

N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 30160078) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
PubChem CID30160078
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC NameN-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc2nc(CNS(=O)(=O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C14H12N4O4S/c19-18(20)10-6-7-12-13(8-10)17-14(16-12)9-15-23(21,22)11-4-2-1-3-5-11/h1-8,15H,9H2,(H,16,17)
InChIKeyOZRCSYFMXZBHNZ-UHFFFAOYSA-N
XLogP1.95
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.95
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

4-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 30160086
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110711936
N-(1H-benzimidazol-2-ylmethyl)-4-tert-butylbenzenesulfonamide
CID 110711606
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-(1H-benzimidazol-2-ylmethyl)-3,4-difluorobenzenesulfonamide
CID 6736481
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]benzenesulfonamide
CID 57274771
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide (CID 30160078) is N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide is O=[N+]([O-])c1ccc2nc(CNS(=O)(=O)c3ccccc3)[nH]c2c1.
What is the InChIKey of N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is OZRCSYFMXZBHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c19-18(20)10-6-7-12-13(8-10)17-14(16-12)9-15-23(21,22)11-4-2-1-3-5-11/h1-8,15H,9H2,(H,16,17).
What are the key properties of N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide?
N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 332.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 30160078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).