2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide

C12H17Br2NO3S — CID 113318357

IUPAC2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NC(C)C(C)CO)cc1Br
InChIInChI=1S/C12H17Br2NO3S/c1-7-4-11(14)12(5-10(7)13)19(17,18)15-9(3)8(2)6-16/h4-5,8-9,15-16H,6H2,1-3H3
InChIKeyJDPPGMAACQXPOP-UHFFFAOYSA-N
MW415.15 g/mol
LogP2.82
Rot. Bonds5

About 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 113318357) has the molecular formula C12H17Br2NO3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID113318357
Molecular FormulaC12H17Br2NO3S
Molecular Weight415.15 g/mol
Exact Mass412.93
IUPAC Name2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NC(C)C(C)CO)cc1Br
InChIInChI=1S/C12H17Br2NO3S/c1-7-4-11(14)12(5-10(7)13)19(17,18)15-9(3)8(2)6-16/h4-5,8-9,15-16H,6H2,1-3H3
InChIKeyJDPPGMAACQXPOP-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
4-amino-2-bromo-N-(4-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 113484662
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 80708583
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide
CID 115698660
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 80708114
2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 80708118
2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 80707880
2,5-dibromo-4-methyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 107864152

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide (CID 113318357) is 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NC(C)C(C)CO)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is JDPPGMAACQXPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3S/c1-7-4-11(14)12(5-10(7)13)19(17,18)15-9(3)8(2)6-16/h4-5,8-9,15-16H,6H2,1-3H3.
What are the key properties of 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 415.15 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 113318357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).