2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide

C13H18BrNO2S — CID 103773569

IUPAC2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
SMILESCSCC(C)(O)CNC(=O)c1cc(C)ccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-9-4-5-11(14)10(6-9)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16)
InChIKeyPXIHLOVOUPMJNH-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.60
Rot. Bonds5

About 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide

2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide (PubChem CID 103773569) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
PubChem CID103773569
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
SMILESCSCC(C)(O)CNC(=O)c1cc(C)ccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-9-4-5-11(14)10(6-9)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16)
InChIKeyPXIHLOVOUPMJNH-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 81109719
2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide
CID 113259213
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113342863
2-bromo-N-(5-chloro-2,2-dimethylpentyl)-5-methylbenzamide
CID 106144084
2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103738048
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3-dimethylbenzamide
CID 103682088
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371
4-bromo-2,6-difluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103747096
5-chloro-2-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113245885
2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
CID 103918853

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide (CID 103773569) is 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide is CSCC(C)(O)CNC(=O)c1cc(C)ccc1Br.
What is the InChIKey of 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide?
The InChIKey is PXIHLOVOUPMJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9-4-5-11(14)10(6-9)12(16)15-7-13(2,17)8-18-3/h4-6,17H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide?
2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide has a molecular weight of 332.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide is sourced from PubChem (CID 103773569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).