2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide

C21H19FN4O6S — CID 55974376

IUPAC2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)ccc1C
InChIInChI=1S/C21H19FN4O6S/c1-12-7-8-14(24-21(27)15-9-13(22)10-17(20(15)23)26(28)29)11-19(12)33(30,31)25-16-5-3-4-6-18(16)32-2/h3-11,25H,23H2,1-2H3,(H,24,27)
InChIKeyXDDUTUNAYSTMIX-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.69
Rot. Bonds7

About 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide

2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide (PubChem CID 55974376) has the molecular formula C21H19FN4O6S and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide
PubChem CID55974376
Molecular FormulaC21H19FN4O6S
Molecular Weight474.47 g/mol
Exact Mass474.10
IUPAC Name2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)ccc1C
InChIInChI=1S/C21H19FN4O6S/c1-12-7-8-14(24-21(27)15-9-13(22)10-17(20(15)23)26(28)29)11-19(12)33(30,31)25-16-5-3-4-6-18(16)32-2/h3-11,25H,23H2,1-2H3,(H,24,27)
InChIKeyXDDUTUNAYSTMIX-UHFFFAOYSA-N
XLogP3.69
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide 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

N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2,3-dimethylbenzamide
CID 3879769
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-4-methylbenzamide
CID 71904027
2-amino-5-fluoro-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 55825075
2-fluoro-N-[2-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylanilino]-2-oxoethyl]benzamide
CID 24642606
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2-oxochromene-3-carboxamide
CID 4874951
3-fluoro-N-[2-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylanilino]-2-oxoethyl]benzamide
CID 24642566
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-nitrobenzamide
CID 4560302
4-(difluoromethoxy)-3-methoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide
CID 26644330
5-chloro-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 4852496
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-2,3-dimethoxybenzamide
CID 24645186
5-fluoro-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-2-methylbenzamide
CID 34092220
ethyl 6-[[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55631489

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide (CID 55974376) is 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide is COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)ccc1C.
What is the InChIKey of 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide?
The InChIKey is XDDUTUNAYSTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O6S/c1-12-7-8-14(24-21(27)15-9-13(22)10-17(20(15)23)26(28)29)11-19(12)33(30,31)25-16-5-3-4-6-18(16)32-2/h3-11,25H,23H2,1-2H3,(H,24,27).
What are the key properties of 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide?
2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide has a molecular weight of 474.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 55974376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).