[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate

C19H21NO5S — CID 18127500

IUPAC[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
SMILESCCCc1ccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C19H21NO5S/c1-3-6-14-9-11-15(12-10-14)20-18(21)13-25-19(22)16-7-4-5-8-17(16)26(2,23)24/h4-5,7-12H,3,6,13H2,1-2H3,(H,20,21)
InChIKeyMRDGTWIGNBKASL-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.84
Rot. Bonds7

About [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate

[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate (PubChem CID 18127500) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
PubChem CID18127500
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
SMILESCCCc1ccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C19H21NO5S/c1-3-6-14-9-11-15(12-10-14)20-18(21)13-25-19(22)16-7-4-5-8-17(16)26(2,23)24/h4-5,7-12H,3,6,13H2,1-2H3,(H,20,21)
InChIKeyMRDGTWIGNBKASL-UHFFFAOYSA-N
XLogP2.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18127503
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080550
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855380
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18104068
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855185
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 23825338

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate (CID 18127500) is [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate is CCCc1ccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate?
The InChIKey is MRDGTWIGNBKASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-6-14-9-11-15(12-10-14)20-18(21)13-25-19(22)16-7-4-5-8-17(16)26(2,23)24/h4-5,7-12H,3,6,13H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate?
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18127500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).