4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide

C14H13FN2O4S — CID 98674097

IUPAC4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1F
InChIInChI=1S/C14H13FN2O4S/c1-9-3-4-11(17(18)19)8-14(9)16-22(20,21)12-5-6-13(15)10(2)7-12/h3-8,16H,1-2H3
InChIKeyMQMSPCOMTNSBOI-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.15
Rot. Bonds4

About 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide

4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide (PubChem CID 98674097) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
PubChem CID98674097
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1F
InChIInChI=1S/C14H13FN2O4S/c1-9-3-4-11(17(18)19)8-14(9)16-22(20,21)12-5-6-13(15)10(2)7-12/h3-8,16H,1-2H3
InChIKeyMQMSPCOMTNSBOI-UHFFFAOYSA-N
XLogP3.15
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.15
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-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
N-(2-methyl-5-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 7938611
2-chloro-N-(2-methyl-5-nitrophenyl)pyridine-4-sulfonamide
CID 61051309
methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 47946297
4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
CID 22774500
2-chloro-N-[2-fluoro-4-[(2-methyl-5-nitrophenyl)sulfamoyl]phenyl]benzamide
CID 18893036
N-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(5-chloro-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 2697102
N-(2-methyl-5-nitrophenyl)thiophene-2-sulfonamide
CID 971680

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide (CID 98674097) is 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide?
The InChIKey is MQMSPCOMTNSBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-9-3-4-11(17(18)19)8-14(9)16-22(20,21)12-5-6-13(15)10(2)7-12/h3-8,16H,1-2H3.
What are the key properties of 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide?
4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide has a molecular weight of 324.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 98674097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).