2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide

C12H15Br2N3O2S — CID 61138969

IUPAC2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H15Br2N3O2S/c1-3-17(7-8(2)6-15)20(18,19)12-10(14)4-9(13)5-11(12)16/h4-5,8H,3,7,16H2,1-2H3
InChIKeyQGYSAQXFXLXHAR-UHFFFAOYSA-N
MW425.15 g/mol
LogP2.96
Rot. Bonds5

About 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide

2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide (PubChem CID 61138969) has the molecular formula C12H15Br2N3O2S and a molecular weight of 425.15 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
PubChem CID61138969
Molecular FormulaC12H15Br2N3O2S
Molecular Weight425.15 g/mol
Exact Mass422.93
IUPAC Name2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H15Br2N3O2S/c1-3-17(7-8(2)6-15)20(18,19)12-10(14)4-9(13)5-11(12)16/h4-5,8H,3,7,16H2,1-2H3
InChIKeyQGYSAQXFXLXHAR-UHFFFAOYSA-N
XLogP2.96
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102991009
2-amino-4,6-dibromo-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107397026
3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61139914
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586
2-amino-4,6-dibromo-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 61111099
5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 61141061
5-bromo-N-(2-cyanopropyl)-N-ethyl-2-(methylamino)pyridine-3-sulfonamide
CID 62152566
2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
CID 60951344
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide (CID 61138969) is 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The InChIKey is QGYSAQXFXLXHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3O2S/c1-3-17(7-8(2)6-15)20(18,19)12-10(14)4-9(13)5-11(12)16/h4-5,8H,3,7,16H2,1-2H3.
What are the key properties of 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide has a molecular weight of 425.15 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 61138969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).