2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide

C14H12Br2N2O3S — CID 60540684

IUPAC2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C14H12Br2N2O3S/c15-11-4-5-14(13(16)9-11)22(19,20)18(7-2-6-17)10-12-3-1-8-21-12/h1,3-5,8-9H,2,7,10H2
InChIKeyJLFVGIDUEYCIOX-UHFFFAOYSA-N
MW448.14 g/mol
LogP3.91
Rot. Bonds6

About 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide

2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 60540684) has the molecular formula C14H12Br2N2O3S and a molecular weight of 448.14 g/mol. Its IUPAC name is 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide
PubChem CID60540684
Molecular FormulaC14H12Br2N2O3S
Molecular Weight448.14 g/mol
Exact Mass445.89
IUPAC Name2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C14H12Br2N2O3S/c15-11-4-5-14(13(16)9-11)22(19,20)18(7-2-6-17)10-12-3-1-8-21-12/h1,3-5,8-9H,2,7,10H2
InChIKeyJLFVGIDUEYCIOX-UHFFFAOYSA-N
XLogP3.91
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.14
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide
CID 61141132
2-[[2-cyanoethyl(sulfamoyl)amino]methyl]furan
CID 112684205
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 60594886
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)thiophene-2-sulfonamide
CID 60510056
2,5-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 114371715
4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 116528310
2-amino-5-bromo-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 61106070
2-[2-cyanoethyl(furan-2-ylmethyl)sulfamoyl]propanoic acid
CID 61458170
3-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 60654625
2-bromo-N-(furan-2-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90495790
4-amino-2-bromo-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 43526690
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide (CID 60540684) is 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide is N#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide?
The InChIKey is JLFVGIDUEYCIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3S/c15-11-4-5-14(13(16)9-11)22(19,20)18(7-2-6-17)10-12-3-1-8-21-12/h1,3-5,8-9H,2,7,10H2.
What are the key properties of 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide?
2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 448.14 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60540684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).