3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid

C17H16F3NO4S — CID 2435350

IUPAC3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO4S/c1-12-5-7-14(8-6-12)21(10-9-16(22)23)26(24,25)15-4-2-3-13(11-15)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,22,23)
InChIKeyWVDLZZKKFXTBSX-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.68
Rot. Bonds6

About 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid

3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid (PubChem CID 2435350) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid
PubChem CID2435350
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO4S/c1-12-5-7-14(8-6-12)21(10-9-16(22)23)26(24,25)15-4-2-3-13(11-15)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,22,23)
InChIKeyWVDLZZKKFXTBSX-UHFFFAOYSA-N
XLogP3.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid (CID 2435350) is 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid?
The InChIKey is WVDLZZKKFXTBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-12-5-7-14(8-6-12)21(10-9-16(22)23)26(24,25)15-4-2-3-13(11-15)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,22,23).
What are the key properties of 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid?
3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid has a molecular weight of 387.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)propanoic acid is sourced from PubChem (CID 2435350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).