N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide

C16H17N5O4S — CID 133414972

IUPACN-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2nc3c(C)cccc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O4S/c1-10-4-3-5-13-16(10)20-15(19-13)9-18-12-7-6-11(26(24,25)17-2)8-14(12)21(22)23/h3-8,17-18H,9H2,1-2H3,(H,19,20)
InChIKeyLHEFDEDHGSUHTL-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.30
Rot. Bonds6

About N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide

N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 133414972) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID133414972
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC NameN-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2nc3c(C)cccc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O4S/c1-10-4-3-5-13-16(10)20-15(19-13)9-18-12-7-6-11(26(24,25)17-2)8-14(12)21(22)23/h3-8,17-18H,9H2,1-2H3,(H,19,20)
InChIKeyLHEFDEDHGSUHTL-UHFFFAOYSA-N
XLogP2.30
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-5-nitropyridin-2-amine
CID 133415000
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133279785
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
CID 9110116
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide
CID 133437263

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide (CID 133414972) is N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCc2nc3c(C)cccc3[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is LHEFDEDHGSUHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-10-4-3-5-13-16(10)20-15(19-13)9-18-12-7-6-11(26(24,25)17-2)8-14(12)21(22)23/h3-8,17-18H,9H2,1-2H3,(H,19,20).
What are the key properties of N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide?
N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133414972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).