4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide

C11H13BrN2O2S — CID 3697325

IUPAC4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)NCCC#N
InChIInChI=1S/C11H13BrN2O2S/c1-2-9-8-10(12)4-5-11(9)17(15,16)14-7-3-6-13/h4-5,8,14H,2-3,7H2,1H3
InChIKeyFKMOJMORJOSXSD-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.20
Rot. Bonds5

About 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide

4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide (PubChem CID 3697325) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide
PubChem CID3697325
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)NCCC#N
InChIInChI=1S/C11H13BrN2O2S/c1-2-9-8-10(12)4-5-11(9)17(15,16)14-7-3-6-13/h4-5,8,14H,2-3,7H2,1H3
InChIKeyFKMOJMORJOSXSD-UHFFFAOYSA-N
XLogP2.20
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide (CID 3697325) is 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide is CCc1cc(Br)ccc1S(=O)(=O)NCCC#N.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide?
The InChIKey is FKMOJMORJOSXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-2-9-8-10(12)4-5-11(9)17(15,16)14-7-3-6-13/h4-5,8,14H,2-3,7H2,1H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide?
4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide has a molecular weight of 317.21 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-2-ethylbenzenesulfonamide is sourced from PubChem (CID 3697325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).