[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate

C22H25N3O5S — CID 42987140

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C22H25N3O5S/c1-4-24-31(28,29)20-8-5-7-18(14-20)22(27)30-15-21(26)25(10-6-9-23)19-12-16(2)11-17(3)13-19/h5,7-8,11-14,24H,4,6,10,15H2,1-3H3
InChIKeyOEYALGGHMDCQKE-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.71
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate (PubChem CID 42987140) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
PubChem CID42987140
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C22H25N3O5S/c1-4-24-31(28,29)20-8-5-7-18(14-20)22(27)30-15-21(26)25(10-6-9-23)19-12-16(2)11-17(3)13-19/h5,7-8,11-14,24H,4,6,10,15H2,1-3H3
InChIKeyOEYALGGHMDCQKE-UHFFFAOYSA-N
XLogP2.71
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520942
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727378
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 18290567
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399072
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate (CID 42987140) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate?
The InChIKey is OEYALGGHMDCQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-4-24-31(28,29)20-8-5-7-18(14-20)22(27)30-15-21(26)25(10-6-9-23)19-12-16(2)11-17(3)13-19/h5,7-8,11-14,24H,4,6,10,15H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate has a molecular weight of 443.53 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 42987140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).