methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate

C15H13FN2O6S — CID 47946297

IUPACmethyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C15H13FN2O6S/c1-9-3-5-11(18(20)21)8-13(9)17-25(22,23)14-7-10(15(19)24-2)4-6-12(14)16/h3-8,17H,1-2H3
InChIKeySWBYJXQOHUBARJ-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.63
Rot. Bonds5

About methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate

methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate (PubChem CID 47946297) has the molecular formula C15H13FN2O6S and a molecular weight of 368.34 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
PubChem CID47946297
Molecular FormulaC15H13FN2O6S
Molecular Weight368.34 g/mol
Exact Mass368.05
IUPAC Namemethyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C15H13FN2O6S/c1-9-3-5-11(18(20)21)8-13(9)17-25(22,23)14-7-10(15(19)24-2)4-6-12(14)16/h3-8,17H,1-2H3
InChIKeySWBYJXQOHUBARJ-UHFFFAOYSA-N
XLogP2.63
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 4088975
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 98674097
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
CID 2648322
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
N-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
N-[4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55560089
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate (CID 47946297) is methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate is COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is SWBYJXQOHUBARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O6S/c1-9-3-5-11(18(20)21)8-13(9)17-25(22,23)14-7-10(15(19)24-2)4-6-12(14)16/h3-8,17H,1-2H3.
What are the key properties of methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate?
methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 368.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 47946297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).