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

C21H22F3NO5S — CID 87253140

IUPAC(3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cc1
InChIInChI=1S/C21H22F3NO5S/c1-13(7-20(26)27)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)/t13-,18?/m0/s1
InChIKeyJQHIXSJMNNCHJE-FVRDMJKUSA-N
MW457.47 g/mol
LogP3.97
Rot. Bonds8

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

(3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid (PubChem CID 87253140) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid
PubChem CID87253140
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name(3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cc1
InChIInChI=1S/C21H22F3NO5S/c1-13(7-20(26)27)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)/t13-,18?/m0/s1
InChIKeyJQHIXSJMNNCHJE-FVRDMJKUSA-N
XLogP3.97
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 ≤ 53.97
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 (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid (CID 87253140) is (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid is C[C@@H](CC(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The InChIKey is JQHIXSJMNNCHJE-FVRDMJKUSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-13(7-20(26)27)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)/t13-,18?/m0/s1.
What are the key properties of (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid?
(3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid has a molecular weight of 457.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 87253140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).