N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide

C14H21NO4S — CID 115770731

IUPACN-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NC(C)C(C)CO
InChIInChI=1S/C14H21NO4S/c1-9-5-6-12(20(4,18)19)7-13(9)14(17)15-11(3)10(2)8-16/h5-7,10-11,16H,8H2,1-4H3,(H,15,17)
InChIKeyJPRSLIFAPGWLGL-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.15
Rot. Bonds5

About N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide

N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 115770731) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide
PubChem CID115770731
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NC(C)C(C)CO
InChIInChI=1S/C14H21NO4S/c1-9-5-6-12(20(4,18)19)7-13(9)14(17)15-11(3)10(2)8-16/h5-7,10-11,16H,8H2,1-4H3,(H,15,17)
InChIKeyJPRSLIFAPGWLGL-UHFFFAOYSA-N
XLogP1.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
N-[(1S)-1-cyclopropylethyl]-2-methyl-5-methylsulfonylbenzamide
CID 27884542
N-(1-amino-4-methylpentan-2-yl)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 119587345
N-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859
N-benzhydryl-2-methyl-5-methylsulfonylbenzamide
CID 27254371
2-methyl-N-(3-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 46651162
2-methyl-5-methylsulfonyl-N-(1-thiophen-2-ylethyl)benzamide
CID 51072491
4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 120703082
N-butan-2-yl-2-methyl-5-(methylsulfamoyl)benzamide
CID 42940283
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-methyl-5-methylsulfonylbenzamide
CID 39948595
N-(2,5-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26909371
(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 107834458

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide (CID 115770731) is N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)NC(C)C(C)CO.
What is the InChIKey of N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is JPRSLIFAPGWLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9-5-6-12(20(4,18)19)7-13(9)14(17)15-11(3)10(2)8-16/h5-7,10-11,16H,8H2,1-4H3,(H,15,17).
What are the key properties of N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide?
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 299.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 115770731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).