4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide

C12H11BrFN3O2S — CID 116528310

IUPAC4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFN3O2S/c13-10-3-4-12(11(14)9-10)20(18,19)17(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8H2
InChIKeyBJPXYTPWQHAPSG-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.41
Rot. Bonds6

About 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide

4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide (PubChem CID 116528310) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
PubChem CID116528310
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC Name4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFN3O2S/c13-10-3-4-12(11(14)9-10)20(18,19)17(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8H2
InChIKeyBJPXYTPWQHAPSG-UHFFFAOYSA-N
XLogP2.41
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide
CID 60540684
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528768
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
CID 97455770
2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549
2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 64898482
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
CID 116528004

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide (CID 116528310) is 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide?
The InChIKey is BJPXYTPWQHAPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c13-10-3-4-12(11(14)9-10)20(18,19)17(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8H2.
What are the key properties of 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide?
4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide has a molecular weight of 360.21 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116528310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).