N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide

C13H10ClFN2O4S — CID 60532770

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O4S/c1-8-3-2-4-12(17(18)19)13(8)22(20,21)16-9-5-6-11(15)10(14)7-9/h2-7,16H,1H3
InChIKeyQGECYANZPXEDMR-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.50
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide

N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 60532770) has the molecular formula C13H10ClFN2O4S and a molecular weight of 344.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID60532770
Molecular FormulaC13H10ClFN2O4S
Molecular Weight344.75 g/mol
Exact Mass344.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O4S/c1-8-3-2-4-12(17(18)19)13(8)22(20,21)16-9-5-6-11(15)10(14)7-9/h2-7,16H,1H3
InChIKeyQGECYANZPXEDMR-UHFFFAOYSA-N
XLogP3.50
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 55731702
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
N-(2,4-difluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532982
N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 75392215
2,5-dichloro-N-(4-fluoro-3-nitrophenyl)-3,6-dimethylbenzenesulfonamide
CID 8501184
2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 52699412
3-amino-N-(3-chloro-4-fluorophenyl)-2,6-dimethylbenzenesulfonamide
CID 43258685
N-(3-chloro-4-methylphenyl)-2,6-difluorobenzenesulfonamide
CID 3844257
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
4-chloro-N,N-dimethyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]benzamide
CID 55896087

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide (CID 60532770) is N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is QGECYANZPXEDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O4S/c1-8-3-2-4-12(17(18)19)13(8)22(20,21)16-9-5-6-11(15)10(14)7-9/h2-7,16H,1H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 344.75 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 60532770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).