N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

C17H16N4O4S — CID 43910093

IUPACN-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H16N4O4S/c1-13-2-5-16(21(22)23)10-17(13)26(24,25)19-11-14-3-6-15(7-4-14)20-9-8-18-12-20/h2-10,12,19H,11H2,1H3
InChIKeyAKSLWWFJXPKONL-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.57
Rot. Bonds6

About N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 43910093) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID43910093
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H16N4O4S/c1-13-2-5-16(21(22)23)10-17(13)26(24,25)19-11-14-3-6-15(7-4-14)20-9-8-18-12-20/h2-10,12,19H,11H2,1H3
InChIKeyAKSLWWFJXPKONL-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-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 92676674
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 7306030
4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide
CID 95176032
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 26540010
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 29350993
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]benzenesulfonamide
CID 99951065
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235
4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 40966617
2,4-dinitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 14616990
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 40663817

Frequently Asked Questions

What is the IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 43910093) is N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is AKSLWWFJXPKONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-13-2-5-16(21(22)23)10-17(13)26(24,25)19-11-14-3-6-15(7-4-14)20-9-8-18-12-20/h2-10,12,19H,11H2,1H3.
What are the key properties of N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[(4-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-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 43910093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).