[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate

C19H22N2O5S — CID 8855185

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H22N2O5S/c1-4-27(24,25)17-8-6-5-7-16(17)19(23)26-13-18(22)20-14-9-11-15(12-10-14)21(2)3/h5-12H,4,13H2,1-3H3,(H,20,22)
InChIKeyRAXBAXZAPSQKHP-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.34
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 8855185) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID8855185
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H22N2O5S/c1-4-27(24,25)17-8-6-5-7-16(17)19(23)26-13-18(22)20-14-9-11-15(12-10-14)21(2)3/h5-12H,4,13H2,1-3H3,(H,20,22)
InChIKeyRAXBAXZAPSQKHP-UHFFFAOYSA-N
XLogP2.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855380
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854981
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510879
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
CID 8854856
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-(2-ethoxyanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855243
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7149734
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855154
[2-(benzylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854954
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855189

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 8855185) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The InChIKey is RAXBAXZAPSQKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-4-27(24,25)17-8-6-5-7-16(17)19(23)26-13-18(22)20-14-9-11-15(12-10-14)21(2)3/h5-12H,4,13H2,1-3H3,(H,20,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 390.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8855185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).