[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate

C17H19BrN4O6S — CID 24530995

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C17H19BrN4O6S/c1-21(27-2)29(25,26)13-5-6-15(18)14(11-13)17(24)28-12-16(23)22(9-3-7-19)10-4-8-20/h5-6,11H,3-4,9-10,12H2,1-2H3
InChIKeySIJKJPKZJSDJDF-UHFFFAOYSA-N
MW487.33 g/mol
LogP1.44
Rot. Bonds10

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 24530995) has the molecular formula C17H19BrN4O6S and a molecular weight of 487.33 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID24530995
Molecular FormulaC17H19BrN4O6S
Molecular Weight487.33 g/mol
Exact Mass486.02
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C17H19BrN4O6S/c1-21(27-2)29(25,26)13-5-6-15(18)14(11-13)17(24)28-12-16(23)22(9-3-7-19)10-4-8-20/h5-6,11H,3-4,9-10,12H2,1-2H3
InChIKeySIJKJPKZJSDJDF-UHFFFAOYSA-N
XLogP1.44
TPSA140.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate
CID 7973169
5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43323996
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
CID 9383346
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 30395339
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543682
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321609
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 42985621
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7825329
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
CID 8645352
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169
5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 65206601

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate (CID 24530995) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N(CCC#N)CCC#N)c1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is SIJKJPKZJSDJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O6S/c1-21(27-2)29(25,26)13-5-6-15(18)14(11-13)17(24)28-12-16(23)22(9-3-7-19)10-4-8-20/h5-6,11H,3-4,9-10,12H2,1-2H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 487.33 g/mol, XLogP of 1.44, 10 rotatable bonds, 0 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-bromo-5-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 24530995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).