(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C22H24N2O6S — CID 55315296

IUPAC(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H24N2O6S/c1-3-24(4-2)31(28,29)19-13-10-17(11-14-19)12-15-21(26)30-16-20(25)23-22(27)18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3,(H,23,25,27)/b15-12+
InChIKeyOLFVAZOZZHLAOG-NTCAYCPXSA-N
MW444.51 g/mol
LogP2.23
Rot. Bonds9

About (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 55315296) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID55315296
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H24N2O6S/c1-3-24(4-2)31(28,29)19-13-10-17(11-14-19)12-15-21(26)30-16-20(25)23-22(27)18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3,(H,23,25,27)/b15-12+
InChIKeyOLFVAZOZZHLAOG-NTCAYCPXSA-N
XLogP2.23
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
(2-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 42120681
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578921
(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 42984269
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4795529
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
(2-benzamido-2-oxoethyl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849819
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2358515

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 55315296) is (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is OLFVAZOZZHLAOG-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-24(4-2)31(28,29)19-13-10-17(11-14-19)12-15-21(26)30-16-20(25)23-22(27)18-8-6-5-7-9-18/h5-15H,3-4,16H2,1-2H3,(H,23,25,27)/b15-12+.
What are the key properties of (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 444.51 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55315296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).