[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

C22H22ClN3O6S — CID 42984668

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCC#N)c1
InChIInChI=1S/C22H22ClN3O6S/c1-3-13-26(19-7-4-5-8-20(19)31-2)33(29,30)16-9-10-18(23)17(14-16)22(28)32-15-21(27)25-12-6-11-24/h3-5,7-10,14H,1,6,12-13,15H2,2H3,(H,25,27)
InChIKeyGSWWNUVLKWFRPZ-UHFFFAOYSA-N
MW491.95 g/mol
LogP2.92
Rot. Bonds11

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 42984668) has the molecular formula C22H22ClN3O6S and a molecular weight of 491.95 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID42984668
Molecular FormulaC22H22ClN3O6S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCC#N)c1
InChIInChI=1S/C22H22ClN3O6S/c1-3-13-26(19-7-4-5-8-20(19)31-2)33(29,30)16-9-10-18(23)17(14-16)22(28)32-15-21(27)25-12-6-11-24/h3-5,7-10,14H,1,6,12-13,15H2,2H3,(H,25,27)
InChIKeyGSWWNUVLKWFRPZ-UHFFFAOYSA-N
XLogP2.92
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42978970
(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42977798
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984639
[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2614350
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 27952865
N-(3-butoxypropyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 46799052
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
2-chloro-N-(furan-3-ylmethyl)-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 55838273
N-(3-acetylphenyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2711528
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902125
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2368499

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (CID 42984668) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCC#N)c1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is GSWWNUVLKWFRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6S/c1-3-13-26(19-7-4-5-8-20(19)31-2)33(29,30)16-9-10-18(23)17(14-16)22(28)32-15-21(27)25-12-6-11-24/h3-5,7-10,14H,1,6,12-13,15H2,2H3,(H,25,27).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 491.95 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 42984668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).