2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide

C12H18BrNO3S — CID 44602064

IUPAC2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide
SMILESCC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H18BrNO3S/c1-9(2)11(8-15)14(3)18(16,17)12-7-5-4-6-10(12)13/h4-7,9,11,15H,8H2,1-3H3/t11-/m1/s1
InChIKeyZGLSCFYFCBGQHZ-LLVKDONJSA-N
MW336.25 g/mol
LogP2.09
Rot. Bonds5

About 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide

2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 44602064) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide
PubChem CID44602064
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide
SMILESCC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H18BrNO3S/c1-9(2)11(8-15)14(3)18(16,17)12-7-5-4-6-10(12)13/h4-7,9,11,15H,8H2,1-3H3/t11-/m1/s1
InChIKeyZGLSCFYFCBGQHZ-LLVKDONJSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 10019882
N-ethyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 44601996
2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 44602067
2-bromo-N-ethyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 44602065
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-propylbenzenesulfonamide
CID 44602066
2-Bromo-N-methyl-N-[(oxolan-3-YL)methyl]benzene-1-sulfonamide
CID 91915497
2-bromo-N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 71683262
3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide
CID 164636867
2-bromo-3,5-difluoro-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 176106848
2-bromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61060749
2-bromo-4,6-difluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43574755
2-bromo-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54878687

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide (CID 44602064) is 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide is CC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is ZGLSCFYFCBGQHZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9(2)11(8-15)14(3)18(16,17)12-7-5-4-6-10(12)13/h4-7,9,11,15H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide?
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44602064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).