[2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate

C16H14F3NO4S — CID 2607771

IUPAC[2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO4S/c1-20-25(22,23)13-7-4-6-11(9-13)15(21)24-10-12-5-2-3-8-14(12)16(17,18)19/h2-9,20H,10H2,1H3
InChIKeyBEUJOJXTUGQBDP-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.97
Rot. Bonds5

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

[2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate (PubChem CID 2607771) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate
PubChem CID2607771
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO4S/c1-20-25(22,23)13-7-4-6-11(9-13)15(21)24-10-12-5-2-3-8-14(12)16(17,18)19/h2-9,20H,10H2,1H3
InChIKeyBEUJOJXTUGQBDP-UHFFFAOYSA-N
XLogP2.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-fluoro-2-methoxyphenyl)methyl 3-(methylsulfamoyl)benzoate
CID 9320186
(3-methylquinoxalin-2-yl)methyl 3-(methylsulfamoyl)benzoate
CID 18079287
3-[2-[2-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoic acid
CID 167955743
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
[2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
CID 91721114
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
3-(methylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34553753
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
(2-ethoxyphenyl)methyl 3-(cyclopropylsulfamoyl)benzoate
CID 35586379
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate (CID 2607771) is [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCc2ccccc2C(F)(F)F)c1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate?
The InChIKey is BEUJOJXTUGQBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-20-25(22,23)13-7-4-6-11(9-13)15(21)24-10-12-5-2-3-8-14(12)16(17,18)19/h2-9,20H,10H2,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate?
[2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate has a molecular weight of 373.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2607771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).