benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate

C16H14F3NO4S — CID 86720502

IUPACbenzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate
SMILESCS(=O)(=O)Nc1ccc(C(F)(F)F)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H14F3NO4S/c1-25(22,23)20-12-7-8-14(16(17,18)19)13(9-12)15(21)24-10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3
InChIKeyXMVJCYVIXLJWNN-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.43
Rot. Bonds5

About benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate

benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate (PubChem CID 86720502) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate
PubChem CID86720502
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namebenzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate
SMILESCS(=O)(=O)Nc1ccc(C(F)(F)F)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H14F3NO4S/c1-25(22,23)20-12-7-8-14(16(17,18)19)13(9-12)15(21)24-10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3
InChIKeyXMVJCYVIXLJWNN-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate
CID 134420146
benzyl 2-[[3-(methanesulfonamido)benzoyl]amino]acetate
CID 30581707
ethyl 5-(methanesulfonamido)-2-methylbenzoate
CID 59066715
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
5-(tert-butylsulfonylamino)-2-(trifluoromethyl)benzamide
CID 175090793
benzyl N-[4-(methanesulfonamido)-2,6-dimethoxyphenyl]carbamate
CID 131862352
(4-methoxycarbonylphenyl)methyl 2-(methanesulfonamido)benzoate
CID 27910928
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
CID 108568481
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191
N-[4-bromo-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3734435

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate?
The IUPAC name of benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate (CID 86720502) is benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate?
The canonical SMILES for benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate is CS(=O)(=O)Nc1ccc(C(F)(F)F)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate?
The InChIKey is XMVJCYVIXLJWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-25(22,23)20-12-7-8-14(16(17,18)19)13(9-12)15(21)24-10-11-5-3-2-4-6-11/h2-9,20H,10H2,1H3.
What are the key properties of benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate?
benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate has a molecular weight of 373.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 86720502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).