2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide

C12H14Br2N2O2S — CID 80708752

IUPAC2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H14Br2N2O2S/c1-3-16(6-4-5-15)19(17,18)12-8-10(13)9(2)7-11(12)14/h7-8H,3-4,6H2,1-2H3
InChIKeySBJYERMNSGWOPD-UHFFFAOYSA-N
MW410.13 g/mol
LogP3.44
Rot. Bonds5

About 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide

2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide (PubChem CID 80708752) has the molecular formula C12H14Br2N2O2S and a molecular weight of 410.13 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide
PubChem CID80708752
Molecular FormulaC12H14Br2N2O2S
Molecular Weight410.13 g/mol
Exact Mass407.91
IUPAC Name2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H14Br2N2O2S/c1-3-16(6-4-5-15)19(17,18)12-8-10(13)9(2)7-11(12)14/h7-8H,3-4,6H2,1-2H3
InChIKeySBJYERMNSGWOPD-UHFFFAOYSA-N
XLogP3.44
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.13
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N,N-diethyl-5-methylbenzenesulfonamide
CID 50876814
5-bromo-N-(2-cyanoethyl)-N-ethyl-4-methylthiophene-2-sulfonamide
CID 71975650
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-(methylamino)pyridine-3-sulfonamide
CID 62159191
4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide
CID 3731499
2-[butyl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetamide
CID 80711575
2,5-dibromo-N,N-bis(cyclopropylmethyl)-4-methylbenzenesulfonamide
CID 81435152
N-(2-cyanoethyl)-N-ethylnaphthalene-1-sulfonamide
CID 115684154
2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 60950771
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide (CID 80708752) is 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide?
The InChIKey is SBJYERMNSGWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O2S/c1-3-16(6-4-5-15)19(17,18)12-8-10(13)9(2)7-11(12)14/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide?
2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide has a molecular weight of 410.13 g/mol, XLogP of 3.44, 5 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-ethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 80708752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).