N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

C17H16N4O4S — CID 92676674

IUPACN-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C17H16N4O4S/c1-13-6-7-15(21(22)23)10-17(13)26(24,25)19-11-14-4-2-3-5-16(14)20-9-8-18-12-20/h2-10,12,19H,11H2,1H3
InChIKeyXJGQQNXCTLIEHF-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.57
Rot. Bonds6

About N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 92676674) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID92676674
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C17H16N4O4S/c1-13-6-7-15(21(22)23)10-17(13)26(24,25)19-11-14-4-2-3-5-16(14)20-9-8-18-12-20/h2-10,12,19H,11H2,1H3
InChIKeyXJGQQNXCTLIEHF-UHFFFAOYSA-N
XLogP2.57
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 35389866
4-fluoro-N-[(2-imidazol-1-ylphenyl)methyl]benzenesulfonamide
CID 60580487
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 7306030
N-[(2-imidazol-1-ylphenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 46970043
N-[(2-imidazol-1-ylphenyl)methyl]-4-phenoxybenzenesulfonamide
CID 46772764
N-[(2-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30380953
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235
N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-sulfamoylbenzamide
CID 131914367
N-[(2-imidazol-1-ylphenyl)methyl]-2-methylpropan-2-amine
CID 63071920

Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 92676674) is N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccccc1-n1ccnc1.
What is the InChIKey of N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is XJGQQNXCTLIEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-13-6-7-15(21(22)23)10-17(13)26(24,25)19-11-14-4-2-3-5-16(14)20-9-8-18-12-20/h2-10,12,19H,11H2,1H3.
What are the key properties of N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 372.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 92676674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).