[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate

C19H21FN2O5S — CID 7609014

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-12-5-4-6-13(2)18(12)21-17(23)11-27-19(24)14(3)22-28(25,26)16-9-7-15(20)8-10-16/h4-10,14,22H,11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyLIECUSZATLZKIK-AWEZNQCLSA-N
MW408.45 g/mol
LogP2.29
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate

[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 7609014) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
PubChem CID7609014
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-12-5-4-6-13(2)18(12)21-17(23)11-27-19(24)14(3)22-28(25,26)16-9-7-15(20)8-10-16/h4-10,14,22H,11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyLIECUSZATLZKIK-AWEZNQCLSA-N
XLogP2.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936166
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629309
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide
CID 126205010
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 2409511
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323714
(2S)-N-(2,3-dimethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 29283920
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
naphthalen-1-ylmethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936257
N-(2,6-dimethylphenyl)-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126133986
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate (CID 7609014) is [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate is Cc1cccc(C)c1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is LIECUSZATLZKIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-12-5-4-6-13(2)18(12)21-17(23)11-27-19(24)14(3)22-28(25,26)16-9-7-15(20)8-10-16/h4-10,14,22H,11H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 408.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7609014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).