4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide

C12H15Br2N3O2S — CID 43577704

IUPAC4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C12H15Br2N3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-10(13)6-9(16)7-11(12)14/h6-8H,3,5,16H2,1-2H3
InChIKeyGWTSRIXMJFRODF-UHFFFAOYSA-N
MW425.15 g/mol
LogP3.11
Rot. Bonds5

About 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide

4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 43577704) has the molecular formula C12H15Br2N3O2S and a molecular weight of 425.15 g/mol. Its IUPAC name is 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID43577704
Molecular FormulaC12H15Br2N3O2S
Molecular Weight425.15 g/mol
Exact Mass422.93
IUPAC Name4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C12H15Br2N3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-10(13)6-9(16)7-11(12)14/h6-8H,3,5,16H2,1-2H3
InChIKeyGWTSRIXMJFRODF-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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

4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60985893
5-amino-N-(2-cyanoethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 65020986
5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 116529778
5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577677
3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43577476
N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
N-(2-cyanoethyl)-N-propan-2-ylthiophene-2-sulfonamide
CID 55206830
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
4-amino-2,6-dibromo-N,N-diethylbenzenesulfonamide
CID 43256888
N-(2-cyanoethyl)-5-methyl-N-propan-2-yl-1H-pyrazole-4-sulfonamide
CID 54944620
4-amino-2,6-dibromo-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295470
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
CID 43578660

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide (CID 43577704) is 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCC#N)S(=O)(=O)c1c(Br)cc(N)cc1Br.
What is the InChIKey of 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is GWTSRIXMJFRODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-10(13)6-9(16)7-11(12)14/h6-8H,3,5,16H2,1-2H3.
What are the key properties of 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide?
4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 425.15 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43577704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).