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

C12H15BrN2O2S — CID 3706608

IUPAC4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2S/c1-2-9-15(10-3-8-14)18(16,17)12-6-4-11(13)5-7-12/h4-7H,2-3,9-10H2,1H3
InChIKeyKMFBYRKHMNFPPI-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.76
Rot. Bonds6

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

4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide (PubChem CID 3706608) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide
PubChem CID3706608
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2S/c1-2-9-15(10-3-8-14)18(16,17)12-6-4-11(13)5-7-12/h4-7H,2-3,9-10H2,1H3
InChIKeyKMFBYRKHMNFPPI-UHFFFAOYSA-N
XLogP2.76
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide (CID 3706608) is 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide is CCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide?
The InChIKey is KMFBYRKHMNFPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-2-9-15(10-3-8-14)18(16,17)12-6-4-11(13)5-7-12/h4-7H,2-3,9-10H2,1H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide?
4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide has a molecular weight of 331.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 3706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).