2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid

C21H23F3N2O5S — CID 87253178

IUPAC2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cn1)C(=O)O
InChIInChI=1S/C21H23F3N2O5S/c1-3-13(20(27)28)7-17-5-4-14(10-25-17)15-6-16(21(22,23)24)9-19(8-15)32(29,30)26(2)11-18-12-31-18/h4-6,8-10,13,18H,3,7,11-12H2,1-2H3,(H,27,28)
InChIKeyCLVUNNQBHZFNOU-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.44
Rot. Bonds9

About 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid

2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid (PubChem CID 87253178) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid
PubChem CID87253178
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cn1)C(=O)O
InChIInChI=1S/C21H23F3N2O5S/c1-3-13(20(27)28)7-17-5-4-14(10-25-17)15-6-16(21(22,23)24)9-19(8-15)32(29,30)26(2)11-18-12-31-18/h4-6,8-10,13,18H,3,7,11-12H2,1-2H3,(H,27,28)
InChIKeyCLVUNNQBHZFNOU-UHFFFAOYSA-N
XLogP3.44
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid
CID 164638809
3-(4-Sulfamoylphenyl)-4-[6-(trifluoromethyl)pyridin-3-yl]cyclopent-3-ene-1-carboxylic acid
CID 19935680
2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid
CID 53414231
ethyl 3-[6-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]pyridin-3-yl]propanoate
CID 59162181
3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162193
ethyl 3-[5-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]pyridin-2-yl]propanoate
CID 59162226
3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pyridin-2-yl]propanoic acid
CID 59162227
3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pyridin-2-yl]propanoic acid
CID 59162240
3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pyridin-3-yl]propanoic acid
CID 59162292
4-[3-[[(2R)-3-[[5-(6-fluoropyridin-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 59162377
3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pyridin-2-yl]propanoic acid
CID 59162411
3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162442

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid?
The IUPAC name of 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid (CID 87253178) is 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid?
The canonical SMILES for 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid is CCC(Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cn1)C(=O)O.
What is the InChIKey of 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid?
The InChIKey is CLVUNNQBHZFNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-3-13(20(27)28)7-17-5-4-14(10-25-17)15-6-16(21(22,23)24)9-19(8-15)32(29,30)26(2)11-18-12-31-18/h4-6,8-10,13,18H,3,7,11-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid?
2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid has a molecular weight of 472.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 87253178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).