2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide

C12H17Br2NO3S — CID 115754515

IUPAC2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
SMILESCCCC(O)CNS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H17Br2NO3S/c1-3-4-9(16)7-15-19(17,18)12-6-10(13)8(2)5-11(12)14/h5-6,9,15-16H,3-4,7H2,1-2H3
InChIKeyQFHIFXSAQRICTJ-UHFFFAOYSA-N
MW415.15 g/mol
LogP2.96
Rot. Bonds6

About 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide (PubChem CID 115754515) has the molecular formula C12H17Br2NO3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
PubChem CID115754515
Molecular FormulaC12H17Br2NO3S
Molecular Weight415.15 g/mol
Exact Mass412.93
IUPAC Name2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
SMILESCCCC(O)CNS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H17Br2NO3S/c1-3-4-9(16)7-15-19(17,18)12-6-10(13)8(2)5-11(12)14/h5-6,9,15-16H,3-4,7H2,1-2H3
InChIKeyQFHIFXSAQRICTJ-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
2,5-dibromo-N-(2-ethoxypropyl)-4-methylbenzenesulfonamide
CID 113258209
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
N-(2-hydroxypentyl)-3,5-dimethylbenzenesulfonamide
CID 113496241
4-amino-N-(2-hydroxypentyl)-3-methylbenzenesulfonamide
CID 113495499
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide (CID 115754515) is 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide is CCCC(O)CNS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide?
The InChIKey is QFHIFXSAQRICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3S/c1-3-4-9(16)7-15-19(17,18)12-6-10(13)8(2)5-11(12)14/h5-6,9,15-16H,3-4,7H2,1-2H3.
What are the key properties of 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide has a molecular weight of 415.15 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 115754515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).