3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide

C15H13FN2O5S — CID 60526441

IUPAC3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide
SMILESCc1ccc(C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C)cc1F
InChIInChI=1S/C15H13FN2O5S/c1-9-3-4-11(8-13(9)16)15(19)17-24(22,23)14-6-5-12(18(20)21)7-10(14)2/h3-8H,1-2H3,(H,17,19)
InChIKeyIEBBMPFSELXEHB-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.47
Rot. Bonds4

About 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide

3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide (PubChem CID 60526441) has the molecular formula C15H13FN2O5S and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide
PubChem CID60526441
Molecular FormulaC15H13FN2O5S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide
SMILESCc1ccc(C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C)cc1F
InChIInChI=1S/C15H13FN2O5S/c1-9-3-4-11(8-13(9)16)15(19)17-24(22,23)14-6-5-12(18(20)21)7-10(14)2/h3-8H,1-2H3,(H,17,19)
InChIKeyIEBBMPFSELXEHB-UHFFFAOYSA-N
XLogP2.47
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide 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

2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
3-fluoro-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 46615926
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide
CID 87022872
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide
CID 94551587
methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 47946297

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide?
The IUPAC name of 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide (CID 60526441) is 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide is Cc1ccc(C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide?
The InChIKey is IEBBMPFSELXEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O5S/c1-9-3-4-11(8-13(9)16)15(19)17-24(22,23)14-6-5-12(18(20)21)7-10(14)2/h3-8H,1-2H3,(H,17,19).
What are the key properties of 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide?
3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide has a molecular weight of 352.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 60526441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).