[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate

C22H25N3O6S — CID 55326498

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-30-19-12-10-18(11-13-19)25(15-7-14-23)21(26)16-31-22(27)17(2)24-32(28,29)20-8-5-4-6-9-20/h4-6,8-13,17,24H,3,7,15-16H2,1-2H3
InChIKeyKVRBSUHBLFBOFH-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.24
Rot. Bonds11

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate (PubChem CID 55326498) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
PubChem CID55326498
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-30-19-12-10-18(11-13-19)25(15-7-14-23)21(26)16-31-22(27)17(2)24-32(28,29)20-8-5-4-6-9-20/h4-6,8-13,17,24H,3,7,15-16H2,1-2H3
InChIKeyKVRBSUHBLFBOFH-UHFFFAOYSA-N
XLogP2.24
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928018
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326562
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 27803008
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
N-(2-cyanoethyl)-2-[cyclopentyl(propan-2-yl)amino]-N-(4-ethoxyphenyl)acetamide
CID 56569940
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927975
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42967329
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325550
(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56534564

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate (CID 55326498) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The InChIKey is KVRBSUHBLFBOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-3-30-19-12-10-18(11-13-19)25(15-7-14-23)21(26)16-31-22(27)17(2)24-32(28,29)20-8-5-4-6-9-20/h4-6,8-13,17,24H,3,7,15-16H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate has a molecular weight of 459.52 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55326498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).