2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide

C13H16Br2N2O2S — CID 61218146

IUPAC2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H16Br2N2O2S/c1-10(2)9-17(7-3-6-16)20(18,19)13-8-11(14)4-5-12(13)15/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyBJXZSZIUKOPMPA-UHFFFAOYSA-N
MW424.16 g/mol
LogP3.77
Rot. Bonds6

About 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide

2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 61218146) has the molecular formula C13H16Br2N2O2S and a molecular weight of 424.16 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID61218146
Molecular FormulaC13H16Br2N2O2S
Molecular Weight424.16 g/mol
Exact Mass421.93
IUPAC Name2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H16Br2N2O2S/c1-10(2)9-17(7-3-6-16)20(18,19)13-8-11(14)4-5-12(13)15/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyBJXZSZIUKOPMPA-UHFFFAOYSA-N
XLogP3.77
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549
5-bromo-2-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 63420895
4-bromo-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 116528310
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
2-[2-[bis(2-methylpropyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide
CID 66619301
2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103088037
3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140705
2,5-dibromo-N,N-di(propan-2-yl)benzenesulfonamide
CID 66619434
5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 65206601

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide (CID 61218146) is 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BJXZSZIUKOPMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O2S/c1-10(2)9-17(7-3-6-16)20(18,19)13-8-11(14)4-5-12(13)15/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 424.16 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 61218146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).