[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

C20H26N4O6S — CID 55321609

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C20H26N4O6S/c1-20(2,3)23-31(27,28)17-13-15(7-8-16(17)29-4)19(26)30-14-18(25)24(11-5-9-21)12-6-10-22/h7-8,13,23H,5-6,11-12,14H2,1-4H3
InChIKeyGMNJLVFZHNKUSR-UHFFFAOYSA-N
MW450.52 g/mol
LogP1.58
Rot. Bonds10

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (PubChem CID 55321609) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
PubChem CID55321609
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C20H26N4O6S/c1-20(2,3)23-31(27,28)17-13-15(7-8-16(17)29-4)19(26)30-14-18(25)24(11-5-9-21)12-6-10-22/h7-8,13,23H,5-6,11-12,14H2,1-4H3
InChIKeyGMNJLVFZHNKUSR-UHFFFAOYSA-N
XLogP1.58
TPSA149.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46792069
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974292
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 30423493
[2-(diethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)methylsulfamoyl]-4-methoxybenzoate
CID 55306794
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55402104
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321626
N-butyl-3-(tert-butylsulfamoyl)-N-ethyl-4-methoxybenzamide
CID 51166061
2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55473339
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509293
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (CID 55321609) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The InChIKey is GMNJLVFZHNKUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-20(2,3)23-31(27,28)17-13-15(7-8-16(17)29-4)19(26)30-14-18(25)24(11-5-9-21)12-6-10-22/h7-8,13,23H,5-6,11-12,14H2,1-4H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate has a molecular weight of 450.52 g/mol, XLogP of 1.58, 10 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] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55321609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).