3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide

C16H15N5O4S — CID 133454757

IUPAC3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2ccc(-n3ccnc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4S/c17-26(24,25)15-3-1-2-14(16(15)21(22)23)19-10-12-4-6-13(7-5-12)20-9-8-18-11-20/h1-9,11,19H,10H2,(H2,17,24,25)
InChIKeyRKMLFNIOMKKSLV-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.04
Rot. Bonds6

About 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide

3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide (PubChem CID 133454757) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide
PubChem CID133454757
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2ccc(-n3ccnc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4S/c17-26(24,25)15-3-1-2-14(16(15)21(22)23)19-10-12-4-6-13(7-5-12)20-9-8-18-11-20/h1-9,11,19H,10H2,(H2,17,24,25)
InChIKeyRKMLFNIOMKKSLV-UHFFFAOYSA-N
XLogP2.04
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide
CID 133442376
3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline
CID 107630089
N-[(4-imidazol-1-ylphenyl)methyl]-2-(methylsulfonylmethyl)aniline
CID 75385215
3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441516
3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline
CID 133468719
2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide
CID 47983093
N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229289
2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline
CID 82745549
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
(3-imidazol-1-yl-2-nitrophenyl)hydrazine
CID 80901312
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
CID 75477742
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145

Frequently Asked Questions

What is the IUPAC name of 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide (CID 133454757) is 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide is NS(=O)(=O)c1cccc(NCc2ccc(-n3ccnc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide?
The InChIKey is RKMLFNIOMKKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c17-26(24,25)15-3-1-2-14(16(15)21(22)23)19-10-12-4-6-13(7-5-12)20-9-8-18-11-20/h1-9,11,19H,10H2,(H2,17,24,25).
What are the key properties of 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide?
3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide has a molecular weight of 373.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 133454757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).