3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide

C10H11BrClN3O2S — CID 62957583

IUPAC3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C10H11BrClN3O2S/c1-15(4-2-3-13)18(16,17)9-6-7(12)5-8(14)10(9)11/h5-6H,2,4,14H2,1H3
InChIKeyYODXSSIHGXTKIA-UHFFFAOYSA-N
MW352.64 g/mol
LogP2.22
Rot. Bonds4

About 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide

3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide (PubChem CID 62957583) has the molecular formula C10H11BrClN3O2S and a molecular weight of 352.64 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide
PubChem CID62957583
Molecular FormulaC10H11BrClN3O2S
Molecular Weight352.64 g/mol
Exact Mass350.94
IUPAC Name3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C10H11BrClN3O2S/c1-15(4-2-3-13)18(16,17)9-6-7(12)5-8(14)10(9)11/h5-6H,2,4,14H2,1H3
InChIKeyYODXSSIHGXTKIA-UHFFFAOYSA-N
XLogP2.22
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.64
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide (CID 62957583) is 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide is CN(CCC#N)S(=O)(=O)c1cc(Cl)cc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide?
The InChIKey is YODXSSIHGXTKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN3O2S/c1-15(4-2-3-13)18(16,17)9-6-7(12)5-8(14)10(9)11/h5-6H,2,4,14H2,1H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide?
3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide has a molecular weight of 352.64 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 62957583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).