ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate

C19H21NO5S — CID 166437922

IUPACethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO5S/c1-3-25-19(22)17(26(23,24)16-12-8-5-9-13-16)14-18(21)20(2)15-10-6-4-7-11-15/h4-13,17H,3,14H2,1-2H3
InChIKeyCNDURVVFOGUUEW-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.45
Rot. Bonds7

About ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate

ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate (PubChem CID 166437922) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate
PubChem CID166437922
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO5S/c1-3-25-19(22)17(26(23,24)16-12-8-5-9-13-16)14-18(21)20(2)15-10-6-4-7-11-15/h4-13,17H,3,14H2,1-2H3
InChIKeyCNDURVVFOGUUEW-UHFFFAOYSA-N
XLogP2.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(benzenesulfinyl)-N-methyl-N-phenylpropanamide
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3-(Benzenesulfonyl)-1-phenylpyrrolidine-2,5-dione
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Ethyl {2-[methyl(phenyl)amino]-2-oxoethanesulfinyl}acetate
CID 21794189
CID 134841166
CID 134841166
CID 146165541
CID 146165541
(2S)-4-(benzenesulfonyl)-N-methyl-2-methylsulfanyl-N-phenylbutanamide
CID 154720771
3-(benzenesulfonyl)-N,2-dimethyl-N-phenylpropanamide
CID 164668199
ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate
CID 166437090
ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate
CID 166437604
ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate
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3-(benzenesulfonyl)-3-cyano-N-methyl-N-phenylpropanamide
CID 166437607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate (CID 166437922) is ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate is CCOC(=O)C(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate?
The InChIKey is CNDURVVFOGUUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-25-19(22)17(26(23,24)16-12-8-5-9-13-16)14-18(21)20(2)15-10-6-4-7-11-15/h4-13,17H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate?
ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate has a molecular weight of 375.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 166437922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).