methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C16H14F3NO4S — CID 99600303

IUPACmethyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO4S/c1-10-7-8-11(15(21)24-2)9-14(10)25(22,23)20-13-6-4-3-5-12(13)16(17,18)19/h3-9,20H,1-2H3
InChIKeyNHEYOTBDDLCIND-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.60
Rot. Bonds4

About methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate

methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 99600303) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID99600303
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO4S/c1-10-7-8-11(15(21)24-2)9-14(10)25(22,23)20-13-6-4-3-5-12(13)16(17,18)19/h3-9,20H,1-2H3
InChIKeyNHEYOTBDDLCIND-UHFFFAOYSA-N
XLogP3.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22774165
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
methyl 3-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]-2-methylbenzoate
CID 35540100
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507003
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24580786
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507966
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 99600303) is methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is NHEYOTBDDLCIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-10-7-8-11(15(21)24-2)9-14(10)25(22,23)20-13-6-4-3-5-12(13)16(17,18)19/h3-9,20H,1-2H3.
What are the key properties of methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 373.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 99600303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).