N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide

C14H21NO4S — CID 103945844

IUPACN-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-4-14(2,8-9-16)15-13(17)11-6-5-7-12(10-11)20(3,18)19/h5-7,10,16H,4,8-9H2,1-3H3,(H,15,17)
InChIKeyXLYFAMMJIIFSFH-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.37
Rot. Bonds6

About N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide

N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide (PubChem CID 103945844) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide
PubChem CID103945844
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-4-14(2,8-9-16)15-13(17)11-6-5-7-12(10-11)20(3,18)19/h5-7,10,16H,4,8-9H2,1-3H3,(H,15,17)
InChIKeyXLYFAMMJIIFSFH-UHFFFAOYSA-N
XLogP1.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide
CID 114153832
3-amino-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylsulfonylbenzamide
CID 106164110
2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43618545
3-N-ethyl-1-N-(1-hydroxy-3-methylpentan-3-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 110002708
N-(1-hydroxy-3-methylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 106173679
N-(1-amino-2,4-dimethylpentan-2-yl)-3-methylsulfonylbenzamide;hydrochloride
CID 119599708
3,4-difluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 113356518
3-hydroxy-N-(1-hydroxy-3-methylpentan-3-yl)-4-methylbenzamide
CID 103958358
3,5-dibromo-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103946097
4-amino-3-hydroxy-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 106164060
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-[(3R)-1-hydroxy-3-methylpentan-3-yl]-1H-indole-6-carboxamide
CID 97340429

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide (CID 103945844) is N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide is CCC(C)(CCO)NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide?
The InChIKey is XLYFAMMJIIFSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-14(2,8-9-16)15-13(17)11-6-5-7-12(10-11)20(3,18)19/h5-7,10,16H,4,8-9H2,1-3H3,(H,15,17).
What are the key properties of N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide?
N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide has a molecular weight of 299.39 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 103945844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).