methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate

C16H16FNO4S — CID 99816310

IUPACmethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C16H16FNO4S/c1-10-4-5-12(16(19)22-3)9-15(10)18-23(20,21)13-6-7-14(17)11(2)8-13/h4-9,18H,1-3H3
InChIKeyCAFFMQLDYCSZTR-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate

methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate (PubChem CID 99816310) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
PubChem CID99816310
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)c(C)c2)c1
InChIInChI=1S/C16H16FNO4S/c1-10-4-5-12(16(19)22-3)9-15(10)18-23(20,21)13-6-7-14(17)11(2)8-13/h4-9,18H,1-3H3
InChIKeyCAFFMQLDYCSZTR-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 2696840
methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
CID 2648322
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
methyl 4-fluoro-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 33492766
methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 47946297
methyl 4-methyl-3-(pyridin-3-ylsulfonylamino)benzoate
CID 25038996
methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
CID 3759462
methyl 4-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methylbenzoate
CID 24651251
methyl 4-[[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]sulfamoyl]benzoate
CID 24510176
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate (CID 99816310) is methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)c(C)c2)c1.
What is the InChIKey of methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate?
The InChIKey is CAFFMQLDYCSZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-10-4-5-12(16(19)22-3)9-15(10)18-23(20,21)13-6-7-14(17)11(2)8-13/h4-9,18H,1-3H3.
What are the key properties of methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate?
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate has a molecular weight of 337.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 99816310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).