[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C18H18F3NO5S — CID 55927693

IUPAC[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H18F3NO5S/c1-12(22-28(24,25)16-8-6-15(26-2)7-9-16)17(23)27-11-13-4-3-5-14(10-13)18(19,20)21/h3-10,12,22H,11H2,1-2H3/t12-/m0/s1
InChIKeyWXNBNDOWCUOPQG-LBPRGKRZSA-N
MW417.41 g/mol
LogP3.12
Rot. Bonds7

About [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55927693) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55927693
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H18F3NO5S/c1-12(22-28(24,25)16-8-6-15(26-2)7-9-16)17(23)27-11-13-4-3-5-14(10-13)18(19,20)21/h3-10,12,22H,11H2,1-2H3/t12-/m0/s1
InChIKeyWXNBNDOWCUOPQG-LBPRGKRZSA-N
XLogP3.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate 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

(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843363
4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 43001289
[3-(trifluoromethyl)phenyl]methyl (2R)-2-(furan-2-carbonylamino)propanoate
CID 2427745
(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928256
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 46689931
N-(3-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 112768427
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
methyl 2-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55936701
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 55938698
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55927693) is [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is WXNBNDOWCUOPQG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-12(22-28(24,25)16-8-6-15(26-2)7-9-16)17(23)27-11-13-4-3-5-14(10-13)18(19,20)21/h3-10,12,22H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 417.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55927693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).