3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C13H12F3N3O4S — CID 67277167

IUPAC3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O4S/c14-13(15,16)8-1-3-10(4-2-8)24(22,23)19-11(12(20)21)5-9-6-17-7-18-9/h1-4,6-7,11,19H,5H2,(H,17,18)(H,20,21)
InChIKeyGUQYFEWSKCRMRN-UHFFFAOYSA-N
MW363.32 g/mol
LogP1.40
Rot. Bonds6

About 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 67277167) has the molecular formula C13H12F3N3O4S and a molecular weight of 363.32 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID67277167
Molecular FormulaC13H12F3N3O4S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Name3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O4S/c14-13(15,16)8-1-3-10(4-2-8)24(22,23)19-11(12(20)21)5-9-6-17-7-18-9/h1-4,6-7,11,19H,5H2,(H,17,18)(H,20,21)
InChIKeyGUQYFEWSKCRMRN-UHFFFAOYSA-N
XLogP1.40
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
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CID 162305209
CID 162305209
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(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
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(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 67277167) is 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is O=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is GUQYFEWSKCRMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4S/c14-13(15,16)8-1-3-10(4-2-8)24(22,23)19-11(12(20)21)5-9-6-17-7-18-9/h1-4,6-7,11,19H,5H2,(H,17,18)(H,20,21).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 363.32 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 67277167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).