(2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid

C10H11F3N2O4S — CID 122049439

IUPAC(2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESC[C@H](Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C10H11F3N2O4S/c1-5(9(16)17)15-6-2-3-8(20(14,18)19)7(4-6)10(11,12)13/h2-5,15H,1H3,(H,16,17)(H2,14,18,19)/t5-/m0/s1
InChIKeyLSORXMMFIMOWAB-YFKPBYRVSA-N
MW312.27 g/mol
LogP1.24
Rot. Bonds4

About (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid

(2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 122049439) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID122049439
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name(2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESC[C@H](Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C10H11F3N2O4S/c1-5(9(16)17)15-6-2-3-8(20(14,18)19)7(4-6)10(11,12)13/h2-5,15H,1H3,(H,16,17)(H2,14,18,19)/t5-/m0/s1
InChIKeyLSORXMMFIMOWAB-YFKPBYRVSA-N
XLogP1.24
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanamide
CID 133339349
4-(5,5-dimethylhexan-2-ylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133339931
4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
CID 133339413
4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide
CID 133329341
4-(3-morpholin-4-ylbutan-2-ylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133329434
4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340008
4-[1-(2,4-difluorophenyl)propylamino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340002
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
2-[4-amino-3-(trifluoromethyl)anilino]propanamide
CID 43545460
(2R)-2-(3,4-dihydroxyanilino)propanoic acid
CID 69224592
2-[4-amino-3-(trifluoromethyl)anilino]-N-methylpropanamide
CID 54950316
4-[2-(3-methylphenyl)propylamino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid (CID 122049439) is (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid is C[C@H](Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is LSORXMMFIMOWAB-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-5(9(16)17)15-6-2-3-8(20(14,18)19)7(4-6)10(11,12)13/h2-5,15H,1H3,(H,16,17)(H2,14,18,19)/t5-/m0/s1.
What are the key properties of (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid?
(2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 312.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 122049439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).