[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

C22H19N3O5S2 — CID 4618784

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C22H19N3O5S2/c23-13-5-14-25(19-6-2-1-3-7-19)20(26)16-30-22(27)17-9-11-18(12-10-17)24-32(28,29)21-8-4-15-31-21/h1-4,6-12,15,24H,5,14,16H2
InChIKeyXAZSTGXYKPKHIY-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.65
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 4618784) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID4618784
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C22H19N3O5S2/c23-13-5-14-25(19-6-2-1-3-7-19)20(26)16-30-22(27)17-9-11-18(12-10-17)24-32(28,29)21-8-4-15-31-21/h1-4,6-12,15,24H,5,14,16H2
InChIKeyXAZSTGXYKPKHIY-UHFFFAOYSA-N
XLogP3.65
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753170
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55304491
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-(N-ethylanilino)-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512714
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 4618784) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is N#CCCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is XAZSTGXYKPKHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c23-13-5-14-25(19-6-2-1-3-7-19)20(26)16-30-22(27)17-9-11-18(12-10-17)24-32(28,29)21-8-4-15-31-21/h1-4,6-12,15,24H,5,14,16H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 469.54 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 4618784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).