ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate

C20H23NO5S — CID 166437605

IUPACethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)C(C(C)C(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-4-26-20(23)18(27(24,25)17-13-9-6-10-14-17)15(2)19(22)21(3)16-11-7-5-8-12-16/h5-15,18H,4H2,1-3H3
InChIKeyRDOPWYZBZIBZMA-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.69
Rot. Bonds7

About ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate

ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate (PubChem CID 166437605) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate
PubChem CID166437605
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Nameethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)C(C(C)C(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-4-26-20(23)18(27(24,25)17-13-9-6-10-14-17)15(2)19(22)21(3)16-11-7-5-8-12-16/h5-15,18H,4H2,1-3H3
InChIKeyRDOPWYZBZIBZMA-UHFFFAOYSA-N
XLogP2.69
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495976
Ethyl 4-[4-(4-aminophenyl)sulfonylanilino]-4-oxo-butanoate
CID 487098
Ethyl 1-[2-(4-acetamidophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 4331422
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)-4-(N-methylanilino)-4-oxobutanoate
CID 166437922
(2S)-2,4-bis(benzenesulfonyl)-N-methyl-N-phenylbutanamide
CID 168336171
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624083

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate (CID 166437605) is ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate is CCOC(=O)C(C(C)C(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate?
The InChIKey is RDOPWYZBZIBZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-4-26-20(23)18(27(24,25)17-13-9-6-10-14-17)15(2)19(22)21(3)16-11-7-5-8-12-16/h5-15,18H,4H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate?
ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate has a molecular weight of 389.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 166437605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).