N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide

C11H13BrN2O2S — CID 106441867

IUPACN-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)N(C)CCBr
InChIInChI=1S/C11H13BrN2O2S/c1-9-3-4-10(8-13)7-11(9)17(15,16)14(2)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyYTIOFILFCKTPBQ-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.88
Rot. Bonds4

About N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide

N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide (PubChem CID 106441867) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide
PubChem CID106441867
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC NameN-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)N(C)CCBr
InChIInChI=1S/C11H13BrN2O2S/c1-9-3-4-10(8-13)7-11(9)17(15,16)14(2)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyYTIOFILFCKTPBQ-UHFFFAOYSA-N
XLogP1.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide (CID 106441867) is N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)N(C)CCBr.
What is the InChIKey of N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide?
The InChIKey is YTIOFILFCKTPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-9-3-4-10(8-13)7-11(9)17(15,16)14(2)6-5-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide?
N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide has a molecular weight of 317.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 106441867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).