2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

C16H14F3NO4S — CID 59051480

IUPAC2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S/c17-16(18,19)13-6-8-14(9-7-13)25(23,24)20(11-15(21)22)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)
InChIKeyWWUSPYJRNOXZOZ-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.98
Rot. Bonds6

About 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (PubChem CID 59051480) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
PubChem CID59051480
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S/c17-16(18,19)13-6-8-14(9-7-13)25(23,24)20(11-15(21)22)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)
InChIKeyWWUSPYJRNOXZOZ-UHFFFAOYSA-N
XLogP2.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
CID 4268030
N-(2-phenylethyl)-N-(phenylsulfonyl)glycine
CID 740561
N-benzyl-N-[(4-fluorophenyl)sulfonyl]glycine
CID 757559
(R)-2-(N-benzyl-4-fluorophenylsulphonamido)-3-methylbutanoic acid
CID 23655713
2-(N-benzyl-4-methylphenylsulfonamido)acetic acid
CID 294713
N-(phenylsulfonyl)-N-[3-(trifluoromethyl)phenyl]glycine
CID 1095142
2-[[2-[[Carboxymethyl-(2,6-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(2,6-difluorophenyl)sulfonylamino]acetic acid
CID 156009785
N-(2-fluorobenzyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 888544
2-[Benzyl(naphthalen-2-ylsulfonyl)amino]acetic acid
CID 10808105
2-{[(4-Methylphenyl)sulfonyl](2-phenylethyl)amino}acetic acid
CID 740569
N-[(4-methylphenyl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]glycine
CID 1286153
2-[[2-[[Carboxymethyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 154653250

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (CID 59051480) is 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is WWUSPYJRNOXZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c17-16(18,19)13-6-8-14(9-7-13)25(23,24)20(11-15(21)22)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22).
What are the key properties of 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 373.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 59051480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).