N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide

C13H19NO4S — CID 65031706

IUPACN-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
SMILESCC(CO)CNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-10(8-15)7-14-13(16)12-5-3-11(4-6-12)9-19(2,17)18/h3-6,10,15H,7-9H2,1-2H3,(H,14,16)
InChIKeyPHVLMKCUHQIDEX-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.59
Rot. Bonds6

About N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide

N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide (PubChem CID 65031706) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
PubChem CID65031706
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC NameN-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
SMILESCC(CO)CNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-10(8-15)7-14-13(16)12-5-3-11(4-6-12)9-19(2,17)18/h3-6,10,15H,7-9H2,1-2H3,(H,14,16)
InChIKeyPHVLMKCUHQIDEX-UHFFFAOYSA-N
XLogP0.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide
CID 65031383
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51953821
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
4-(methylsulfonylmethyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301361
4-(dimethylsulfamoyl)-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65031807
N-(3-hydroxy-2-methylpropyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 65031709
N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide
CID 103772293
N-[2-(dimethylamino)-2-phenylethyl]-4-(methylsulfonylmethyl)benzamide
CID 51153670
4-(methylsulfonylmethyl)-N-(2-phenylbutyl)benzamide
CID 51190386
N-(3-hydroxy-2-methylpropyl)pyridine-4-carboxamide
CID 65031932
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide
CID 86984978
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
CID 9442194

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide (CID 65031706) is N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide is CC(CO)CNC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide?
The InChIKey is PHVLMKCUHQIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(8-15)7-14-13(16)12-5-3-11(4-6-12)9-19(2,17)18/h3-6,10,15H,7-9H2,1-2H3,(H,14,16).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide?
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide has a molecular weight of 285.36 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 65031706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).