[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C21H20ClN3O5S — CID 42984639

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC#N)c1
InChIInChI=1S/C21H20ClN3O5S/c1-2-13-25(19-10-4-3-9-18(19)22)31(28,29)17-8-5-7-16(14-17)21(27)30-15-20(26)24-12-6-11-23/h2-5,7-10,14H,1,6,12-13,15H2,(H,24,26)
InChIKeyKJTPYDSYQVWMSD-UHFFFAOYSA-N
MW461.93 g/mol
LogP2.91
Rot. Bonds10

About [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 42984639) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID42984639
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC#N)c1
InChIInChI=1S/C21H20ClN3O5S/c1-2-13-25(19-10-4-3-9-18(19)22)31(28,29)17-8-5-7-16(14-17)21(27)30-15-20(26)24-12-6-11-23/h2-5,7-10,14H,1,6,12-13,15H2,(H,24,26)
InChIKeyKJTPYDSYQVWMSD-UHFFFAOYSA-N
XLogP2.91
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984668
[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2419101
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 26888500
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
CID 35836079
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610490
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 39735531
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 42984639) is [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC#N)c1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is KJTPYDSYQVWMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c1-2-13-25(19-10-4-3-9-18(19)22)31(28,29)17-8-5-7-16(14-17)21(27)30-15-20(26)24-12-6-11-23/h2-5,7-10,14H,1,6,12-13,15H2,(H,24,26).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 461.93 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 42984639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).