3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C11H12F3NO5S — CID 81086028

IUPAC3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCOCC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO5S/c1-20-6-9(10(16)17)15-21(18,19)8-4-2-7(3-5-8)11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17)
InChIKeyBXCONUYFMGSNSB-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.08
Rot. Bonds6

About 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 81086028) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID81086028
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCOCC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO5S/c1-20-6-9(10(16)17)15-21(18,19)8-4-2-7(3-5-8)11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17)
InChIKeyBXCONUYFMGSNSB-UHFFFAOYSA-N
XLogP1.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81078037
2-[(4-fluorophenyl)sulfonylamino]-3-methoxy-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222699
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
2-[(3-chlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81076518
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 67277167
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 166224314
N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 5165120
(2R)-N-hydroxy-3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 6539665

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 81086028) is 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is COCC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is BXCONUYFMGSNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-20-6-9(10(16)17)15-21(18,19)8-4-2-7(3-5-8)11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17).
What are the key properties of 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 327.28 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 81086028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).