2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

C21H22F3NO5S — CID 87253141

IUPAC2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cc1)C(=O)O
InChIInChI=1S/C21H22F3NO5S/c1-13(20(26)27)7-14-3-5-15(6-4-14)16-8-17(21(22,23)24)10-19(9-16)31(28,29)25(2)11-18-12-30-18/h3-6,8-10,13,18H,7,11-12H2,1-2H3,(H,26,27)
InChIKeyGKYXXXUKBFFZGU-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.65
Rot. Bonds8

About 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 87253141) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID87253141
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cc1)C(=O)O
InChIInChI=1S/C21H22F3NO5S/c1-13(20(26)27)7-14-3-5-15(6-4-14)16-8-17(21(22,23)24)10-19(9-16)31(28,29)25(2)11-18-12-30-18/h3-6,8-10,13,18H,7,11-12H2,1-2H3,(H,26,27)
InChIKeyGKYXXXUKBFFZGU-UHFFFAOYSA-N
XLogP3.65
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 87253141) is 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC(Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is GKYXXXUKBFFZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-13(20(26)27)7-14-3-5-15(6-4-14)16-8-17(21(22,23)24)10-19(9-16)31(28,29)25(2)11-18-12-30-18/h3-6,8-10,13,18H,7,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 457.47 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 87253141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).