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

C25H25NO5S — CID 166437090

IUPACethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25NO5S/c1-2-31-25(28)23(32(29,30)22-16-10-5-11-17-22)18-24(27)26(21-14-8-4-9-15-21)19-20-12-6-3-7-13-20/h3-17,23H,2,18-19H2,1H3
InChIKeyQMZIMCJDCUTROP-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.02
Rot. Bonds9

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

ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate (PubChem CID 166437090) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate
PubChem CID166437090
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Nameethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25NO5S/c1-2-31-25(28)23(32(29,30)22-16-10-5-11-17-22)18-24(27)26(21-14-8-4-9-15-21)19-20-12-6-3-7-13-20/h3-17,23H,2,18-19H2,1H3
InChIKeyQMZIMCJDCUTROP-UHFFFAOYSA-N
XLogP4.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.02
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
N-ethyl-N-(2-methylphenyl)-2-(phenylsulfonyl)acetamide
CID 2988914
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16289987
N-(3-methylphenyl)-2-(phenylsulfonyl)-N-propylacetamide
CID 16487485
(E)-3-(benzenesulfonyl)-N-methyl-N,3-diphenylprop-2-enamide
CID 51050070
CID 134842308
CID 134842308
CID 146165541
CID 146165541
ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate
CID 166437605
ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate
CID 166437922
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7628994
N-benzyl-3-(4-fluorophenyl)sulfonyl-N-phenylpropanamide
CID 8850528
[2-(N-benzylanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 41551427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate (CID 166437090) is ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate is CCOC(=O)C(CC(=O)N(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate?
The InChIKey is QMZIMCJDCUTROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-2-31-25(28)23(32(29,30)22-16-10-5-11-17-22)18-24(27)26(21-14-8-4-9-15-21)19-20-12-6-3-7-13-20/h3-17,23H,2,18-19H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate?
ethyl 2-(benzenesulfonyl)-4-(N-benzylanilino)-4-oxobutanoate has a molecular weight of 451.54 g/mol, XLogP of 4.02, 9 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-benzylanilino)-4-oxobutanoate is sourced from PubChem (CID 166437090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).