N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide

C15H23NO4S — CID 103772293

IUPACN-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide
SMILESCC(C)(CCO)CNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,8-9-17)11-16-14(18)13-6-4-12(5-7-13)10-21(3,19)20/h4-7,17H,8-11H2,1-3H3,(H,16,18)
InChIKeyXDEVBARVRKNYQL-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.37
Rot. Bonds7

About N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide

N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide (PubChem CID 103772293) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide
PubChem CID103772293
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide
SMILESCC(C)(CCO)CNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,8-9-17)11-16-14(18)13-6-4-12(5-7-13)10-21(3,19)20/h4-7,17H,8-11H2,1-3H3,(H,16,18)
InChIKeyXDEVBARVRKNYQL-UHFFFAOYSA-N
XLogP1.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 106147923
N-(4-hydroxy-2,2-dimethylbutyl)-4-(methoxymethyl)benzamide
CID 103772341
4-[(dimethylamino)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103825036
4-N-(4-hydroxy-2,2-dimethylbutyl)benzene-1,4-dicarboxamide
CID 103772906
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
CID 65031706
N-[2-(2-hydroxyethoxy)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 60742768
N-(4-hydroxy-2,2-dimethylbutyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 103824963
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
CID 9442194
N-(4-amino-2,2-dimethylbutyl)-4-ethylbenzamide
CID 114148877
4-chloro-N-[2-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-oxoethyl]benzamide
CID 103825506
N'-(4-chlorobenzoyl)-4-(methylsulfonylmethyl)benzohydrazide
CID 9442397
N-[2-(ethylamino)-2-oxoethyl]-4-(methylsulfonylmethyl)benzamide
CID 9224687

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide (CID 103772293) is N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide is CC(C)(CCO)CNC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide?
The InChIKey is XDEVBARVRKNYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2,8-9-17)11-16-14(18)13-6-4-12(5-7-13)10-21(3,19)20/h4-7,17H,8-11H2,1-3H3,(H,16,18).
What are the key properties of N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide?
N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide has a molecular weight of 313.42 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylbutyl)-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 103772293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).