[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate

C18H20N4O6S — CID 55311606

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)CCC#N)cc1
InChIInChI=1S/C18H20N4O6S/c1-14(23)15-4-6-16(7-5-15)29(26,27)21-12-18(25)28-13-17(24)22(10-2-8-19)11-3-9-20/h4-7,21H,2-3,10-13H2,1H3
InChIKeyQXOHYLHGCIHBMV-UHFFFAOYSA-N
MW420.45 g/mol
LogP0.37
Rot. Bonds11

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate (PubChem CID 55311606) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
PubChem CID55311606
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)CCC#N)cc1
InChIInChI=1S/C18H20N4O6S/c1-14(23)15-4-6-16(7-5-15)29(26,27)21-12-18(25)28-13-17(24)22(10-2-8-19)11-3-9-20/h4-7,21H,2-3,10-13H2,1H3
InChIKeyQXOHYLHGCIHBMV-UHFFFAOYSA-N
XLogP0.37
TPSA157.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55401511
[2-(azetidin-1-yl)-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 166220509
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55401494
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324335
[2-(dimethylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826725
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55311586
2-[(4-acetylphenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 154839888
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 60817086
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 8565613

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate (CID 55311606) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate is CC(=O)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)CCC#N)cc1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The InChIKey is QXOHYLHGCIHBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-14(23)15-4-6-16(7-5-15)29(26,27)21-12-18(25)28-13-17(24)22(10-2-8-19)11-3-9-20/h4-7,21H,2-3,10-13H2,1H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate has a molecular weight of 420.45 g/mol, XLogP of 0.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 55311606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).