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

C17H22F3NO5S — CID 87253106

IUPAC(3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC2CO2)c1
InChIInChI=1S/C17H22F3NO5S/c1-3-4-11(7-16(22)23)12-5-13(17(18,19)20)8-15(6-12)27(24,25)21(2)9-14-10-26-14/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,23)/t11-,14?/m0/s1
InChIKeyBBXZXXASXNBDJI-ZSOXZCCMSA-N
MW409.43 g/mol
LogP3.08
Rot. Bonds9

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

(3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 87253106) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is (3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID87253106
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Name(3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC2CO2)c1
InChIInChI=1S/C17H22F3NO5S/c1-3-4-11(7-16(22)23)12-5-13(17(18,19)20)8-15(6-12)27(24,25)21(2)9-14-10-26-14/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,23)/t11-,14?/m0/s1
InChIKeyBBXZXXASXNBDJI-ZSOXZCCMSA-N
XLogP3.08
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.08
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-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of (3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid (CID 87253106) is (3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for (3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for (3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid is CCC[C@@H](CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC2CO2)c1.
What is the InChIKey of (3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is BBXZXXASXNBDJI-ZSOXZCCMSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-3-4-11(7-16(22)23)12-5-13(17(18,19)20)8-15(6-12)27(24,25)21(2)9-14-10-26-14/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,23)/t11-,14?/m0/s1.
What are the key properties of (3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid?
(3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 409.43 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 87253106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).