N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide

C17H16N4O4S2 — CID 133299763

IUPACN-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(c2ccccc2)c2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O4S2/c1-18-27(24,25)13-7-8-14(15(11-13)21(22)23)20-16(17-19-9-10-26-17)12-5-3-2-4-6-12/h2-11,16,18,20H,1H3
InChIKeyFUGUVPICMXNQSA-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.16
Rot. Bonds7

About N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide

N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide (PubChem CID 133299763) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
PubChem CID133299763
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC NameN-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(c2ccccc2)c2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O4S2/c1-18-27(24,25)13-7-8-14(15(11-13)21(22)23)20-16(17-19-9-10-26-17)12-5-3-2-4-6-12/h2-11,16,18,20H,1H3
InChIKeyFUGUVPICMXNQSA-UHFFFAOYSA-N
XLogP3.16
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.16
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'}

Analyze N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide 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

4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 55393809
3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline
CID 133299712
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
CID 9025944
5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 133299726
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide (CID 133299763) is N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NC(c2ccccc2)c2nccs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide?
The InChIKey is FUGUVPICMXNQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-18-27(24,25)13-7-8-14(15(11-13)21(22)23)20-16(17-19-9-10-26-17)12-5-3-2-4-6-12/h2-11,16,18,20H,1H3.
What are the key properties of N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide?
N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide has a molecular weight of 404.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 133299763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).