4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide

C12H16BrNO3S — CID 113342863

IUPAC4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)(O)CNC(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C12H16BrNO3S/c1-12(17,7-18-2)6-14-11(16)8-3-4-9(13)10(15)5-8/h3-5,15,17H,6-7H2,1-2H3,(H,14,16)
InChIKeyFLUWVEBSNUXOCK-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.00
Rot. Bonds5

About 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide

4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide (PubChem CID 113342863) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
PubChem CID113342863
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCSCC(C)(O)CNC(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C12H16BrNO3S/c1-12(17,7-18-2)6-14-11(16)8-3-4-9(13)10(15)5-8/h3-5,15,17H,6-7H2,1-2H3,(H,14,16)
InChIKeyFLUWVEBSNUXOCK-UHFFFAOYSA-N
XLogP2.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
4-bromo-3-hydroxy-N-(2-methyl-2-methylsulfanylpropyl)benzamide
CID 113342883
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 111436034
2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
CID 103773569
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfanylbenzamide
CID 113239555
4-bromo-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 103830485
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]benzamide
CID 95977014
5-chloro-2-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113245885
3-amino-4-(dimethylamino)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 106242390
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methoxybenzamide
CID 90522960
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 90522939

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The IUPAC name of 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide (CID 113342863) is 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide is CSCC(C)(O)CNC(=O)c1ccc(Br)c(O)c1.
What is the InChIKey of 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
The InChIKey is FLUWVEBSNUXOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-12(17,7-18-2)6-14-11(16)8-3-4-9(13)10(15)5-8/h3-5,15,17H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide?
4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide has a molecular weight of 334.24 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 113342863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).