[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C20H21F3N2O7S — CID 2432801

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCOc1cc(NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)cc(OC)c1
InChIInChI=1S/C20H21F3N2O7S/c1-12(25-33(28,29)17-7-5-4-6-16(17)20(21,22)23)19(27)32-11-18(26)24-13-8-14(30-2)10-15(9-13)31-3/h4-10,12,25H,11H2,1-3H3,(H,24,26)/t12-/m1/s1
InChIKeySSHNGJIYDNMWGQ-GFCCVEGCSA-N
MW490.46 g/mol
LogP2.57
Rot. Bonds9

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 2432801) has the molecular formula C20H21F3N2O7S and a molecular weight of 490.46 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID2432801
Molecular FormulaC20H21F3N2O7S
Molecular Weight490.46 g/mol
Exact Mass490.10
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCOc1cc(NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)cc(OC)c1
InChIInChI=1S/C20H21F3N2O7S/c1-12(25-33(28,29)17-7-5-4-6-16(17)20(21,22)23)19(27)32-11-18(26)24-13-8-14(30-2)10-15(9-13)31-3/h4-10,12,25H,11H2,1-3H3,(H,24,26)/t12-/m1/s1
InChIKeySSHNGJIYDNMWGQ-GFCCVEGCSA-N
XLogP2.57
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849406
(2S)-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55938130
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 23996290
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2551031
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080550
N-naphthalen-2-yl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 166190909
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 2432801) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate is COc1cc(NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is SSHNGJIYDNMWGQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21F3N2O7S/c1-12(25-33(28,29)17-7-5-4-6-16(17)20(21,22)23)19(27)32-11-18(26)24-13-8-14(30-2)10-15(9-13)31-3/h4-10,12,25H,11H2,1-3H3,(H,24,26)/t12-/m1/s1.
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 490.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 2432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).