[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate

C19H20FNO5S — CID 7651148

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO5S/c1-13-9-14(2)11-16(10-13)21-18(22)12-26-19(23)7-8-27(24,25)17-5-3-15(20)4-6-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,22)
InChIKeyFGNBAOKHVYQQEU-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.79
Rot. Bonds7

About [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7651148) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7651148
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO5S/c1-13-9-14(2)11-16(10-13)21-18(22)12-26-19(23)7-8-27(24,25)17-5-3-15(20)4-6-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,22)
InChIKeyFGNBAOKHVYQQEU-UHFFFAOYSA-N
XLogP2.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 17260665
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168714
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2355618
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651210
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4785090
[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 9067799
3-(4-acetamidophenyl)sulfonyl-N-(4-fluorophenyl)propanamide
CID 110420356
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2646201
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 9067784

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7651148) is [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is Cc1cc(C)cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is FGNBAOKHVYQQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5S/c1-13-9-14(2)11-16(10-13)21-18(22)12-26-19(23)7-8-27(24,25)17-5-3-15(20)4-6-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 393.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7651148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).