methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

C16H14F3NO4S — CID 24651236

IUPACmethyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H14F3NO4S/c1-10-8-11(15(21)24-2)6-7-14(10)20-25(22,23)13-5-3-4-12(9-13)16(17,18)19/h3-9,20H,1-2H3
InChIKeyKHZGSQRFLYYLJS-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.60
Rot. Bonds4

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

methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (PubChem CID 24651236) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
PubChem CID24651236
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H14F3NO4S/c1-10-8-11(15(21)24-2)6-7-14(10)20-25(22,23)13-5-3-4-12(9-13)16(17,18)19/h3-9,20H,1-2H3
InChIKeyKHZGSQRFLYYLJS-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

N-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3729383
methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
CID 25469548
methyl 4-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methylbenzoate
CID 24651251
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 4-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 36525556
methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate
CID 4994942
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22671955
methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate
CID 46530264
methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate
CID 25331588
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
methyl 3-[[3-methyl-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 19061768
N-[2-(2,2-dimethylpropanoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 135058672

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (CID 24651236) is methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The InChIKey is KHZGSQRFLYYLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-10-8-11(15(21)24-2)6-7-14(10)20-25(22,23)13-5-3-4-12(9-13)16(17,18)19/h3-9,20H,1-2H3.
What are the key properties of methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]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 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 24651236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).