methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate

C16H13ClF3NO4S — CID 17480007

IUPACmethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO4S/c1-9-3-4-10(15(22)25-2)7-13(9)21-26(23,24)14-6-5-11(17)8-12(14)16(18,19)20/h3-8,21H,1-2H3
InChIKeyXEWBDWBLWFUWEO-UHFFFAOYSA-N
MW407.80 g/mol
LogP4.25
Rot. Bonds4

About methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate

methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate (PubChem CID 17480007) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
PubChem CID17480007
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC Namemethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO4S/c1-9-3-4-10(15(22)25-2)7-13(9)21-26(23,24)14-6-5-11(17)8-12(14)16(18,19)20/h3-8,21H,1-2H3
InChIKeyXEWBDWBLWFUWEO-UHFFFAOYSA-N
XLogP4.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
methyl 4-chloro-3-[(4-chloro-2-fluorophenyl)sulfonylamino]benzoate
CID 8500236
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
4-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 25335042
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
CID 2648322
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
4-chloro-2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 78787079
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate (CID 17480007) is methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate?
The InChIKey is XEWBDWBLWFUWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c1-9-3-4-10(15(22)25-2)7-13(9)21-26(23,24)14-6-5-11(17)8-12(14)16(18,19)20/h3-8,21H,1-2H3.
What are the key properties of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate?
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate has a molecular weight of 407.80 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 17480007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).