2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid

C16H14F3NO4S — CID 1286153

IUPAC2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14F3NO4S/c1-11-5-7-14(8-6-11)25(23,24)20(10-15(21)22)13-4-2-3-12(9-13)16(17,18)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeySAKLXDBCTRRMSD-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.29
Rot. Bonds5

About 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid (PubChem CID 1286153) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid
PubChem CID1286153
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14F3NO4S/c1-11-5-7-14(8-6-11)25(23,24)20(10-15(21)22)13-4-2-3-12(9-13)16(17,18)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeySAKLXDBCTRRMSD-UHFFFAOYSA-N
XLogP3.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(((4-Methylphenyl)sulfonyl)anilino)propanoic acid
CID 286365
N-(3-chlorophenyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 1199
Methyl N-(3-methylphenyl)-N-(phenylsulfonyl)glycinate
CID 875707
3-[(Toluene-4-sulfonyl)-p-tolyl-amino]-propionic acid
CID 1548134
N-(2-fluorophenyl)-N-(phenylsulfonyl)glycine
CID 846816
3-[N-(4-methylphenyl)3-(trifluoromethyl)benzenesulfonamido]propanoic acid
CID 2435350
N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 91800782
2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid
CID 122184773
N-{[4-(acetylamino)phenyl]sulfonyl}-N-benzylglycine
CID 1119908
N-(phenylsulfonyl)-N-[3-(trifluoromethyl)phenyl]glycine
CID 1095142
[(Naphthalene-2-sulfonyl)-phenyl-amino]-acetic acid
CID 14423403
N-(2,3-Dimethylphenyl)-N-(phenylsulfonyl)glycine
CID 1121560

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid (CID 1286153) is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid?
The InChIKey is SAKLXDBCTRRMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-11-5-7-14(8-6-11)25(23,24)20(10-15(21)22)13-4-2-3-12(9-13)16(17,18)19/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid?
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid has a molecular weight of 373.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 1286153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).