2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide

C13H13Br2NO3S — CID 81423180

IUPAC2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCc2ccco2)cc1Br
InChIInChI=1S/C13H13Br2NO3S/c1-9-7-12(15)13(8-11(9)14)20(17,18)16-5-4-10-3-2-6-19-10/h2-3,6-8,16H,4-5H2,1H3
InChIKeyXSENKAGOEYSLJB-UHFFFAOYSA-N
MW423.13 g/mol
LogP3.63
Rot. Bonds5

About 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide

2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 81423180) has the molecular formula C13H13Br2NO3S and a molecular weight of 423.13 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID81423180
Molecular FormulaC13H13Br2NO3S
Molecular Weight423.13 g/mol
Exact Mass420.90
IUPAC Name2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCc2ccco2)cc1Br
InChIInChI=1S/C13H13Br2NO3S/c1-9-7-12(15)13(8-11(9)14)20(17,18)16-5-4-10-3-2-6-19-10/h2-3,6-8,16H,4-5H2,1H3
InChIKeyXSENKAGOEYSLJB-UHFFFAOYSA-N
XLogP3.63
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-[2-(furan-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 61128181
4-(aminomethyl)-N-[2-(furan-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 106996804
2,5-dibromo-4-methyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 80712268
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
2,5-dibromo-4-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 103768332
4-[2-(furan-2-yl)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804693
3-[2-(furan-2-yl)ethylsulfamoyl]-2-methylbenzoic acid
CID 63743675
N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 115875898
2-amino-4-fluoro-N-[2-(furan-2-yl)ethyl]benzenesulfonamide
CID 61128180
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
2,5-dibromo-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 81434950
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide (CID 81423180) is 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCCc2ccco2)cc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is XSENKAGOEYSLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3S/c1-9-7-12(15)13(8-11(9)14)20(17,18)16-5-4-10-3-2-6-19-10/h2-3,6-8,16H,4-5H2,1H3.
What are the key properties of 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide?
2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 423.13 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 81423180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).