methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate

C16H16FNO4S — CID 31770306

IUPACmethyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C16H16FNO4S/c1-11-6-7-12(8-15(11)17)10-18-23(20,21)14-5-3-4-13(9-14)16(19)22-2/h3-9,18H,10H2,1-2H3
InChIKeyZOYWEYUPGZNMAF-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.40
Rot. Bonds5

About methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate

methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate (PubChem CID 31770306) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate
PubChem CID31770306
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C16H16FNO4S/c1-11-6-7-12(8-15(11)17)10-18-23(20,21)14-5-3-4-13(9-14)16(19)22-2/h3-9,18H,10H2,1-2H3
InChIKeyZOYWEYUPGZNMAF-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,5-diethylphenyl)methylsulfamoyl]benzoate
CID 100719949
N-[(3-fluoro-4-methylphenyl)methyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823083
methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
CID 134944324
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
N-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 34485319
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
CID 68822710
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate (CID 31770306) is methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCc2ccc(C)c(F)c2)c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate?
The InChIKey is ZOYWEYUPGZNMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-11-6-7-12(8-15(11)17)10-18-23(20,21)14-5-3-4-13(9-14)16(19)22-2/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate?
methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate has a molecular weight of 337.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate is sourced from PubChem (CID 31770306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).