methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate

C15H13F2NO4S — CID 2648322

IUPACmethyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C15H13F2NO4S/c1-9-6-7-10(15(19)22-2)8-13(9)18-23(20,21)14-11(16)4-3-5-12(14)17/h3-8,18H,1-2H3
InChIKeyWAAKMOVVBINRDB-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.86
Rot. Bonds4

About methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate

methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate (PubChem CID 2648322) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
PubChem CID2648322
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC Namemethyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C15H13F2NO4S/c1-9-6-7-10(15(19)22-2)8-13(9)18-23(20,21)14-11(16)4-3-5-12(14)17/h3-8,18H,1-2H3
InChIKeyWAAKMOVVBINRDB-UHFFFAOYSA-N
XLogP2.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate
CID 9495068
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266
methyl 4-methyl-3-(pyridin-3-ylsulfonylamino)benzoate
CID 25038996
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 2696840
methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate
CID 1006764
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 47946297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate (CID 2648322) is methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2c(F)cccc2F)c1.
What is the InChIKey of methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate?
The InChIKey is WAAKMOVVBINRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c1-9-6-7-10(15(19)22-2)8-13(9)18-23(20,21)14-11(16)4-3-5-12(14)17/h3-8,18H,1-2H3.
What are the key properties of methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate?
methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate has a molecular weight of 341.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 2648322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).