N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide

C9H19NO4S — CID 66107104

IUPACN-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide
SMILESCC(CCO)CNC(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-8(3-5-11)7-10-9(12)4-6-15(2,13)14/h8,11H,3-7H2,1-2H3,(H,10,12)
InChIKeyPESSYQHQLXHAGF-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.44
Rot. Bonds7

About N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide

N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide (PubChem CID 66107104) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide
PubChem CID66107104
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC NameN-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide
SMILESCC(CCO)CNC(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-8(3-5-11)7-10-9(12)4-6-15(2,13)14/h8,11H,3-7H2,1-2H3,(H,10,12)
InChIKeyPESSYQHQLXHAGF-UHFFFAOYSA-N
XLogP-0.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
2-amino-N-(4-hydroxy-2-methylbutyl)-4-methylsulfonylbutanamide
CID 66091622
5-amino-N-(4-hydroxy-2-methylbutyl)pentanamide
CID 66090702
N-(1-hydroxy-4-methylpentan-3-yl)-3-methylsulfonylpropanamide
CID 103852371
2-amino-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66089038
2-chloro-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66089686
N-(4-hydroxy-2-methylbutyl)-3,3-dimethylbutanamide
CID 66106193
N-ethyl-3-methylsulfonylpropanamide
CID 60759343
3-(2-amino-2-oxoethyl)sulfanyl-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66107561
N-[(2R)-1-hydroxypropan-2-yl]-3-methylsulfonylpropanamide
CID 79030616
N-(4-amino-2-methylbutyl)-2-methylsulfonylacetamide
CID 66092063
3-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103726141

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide (CID 66107104) is N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide is CC(CCO)CNC(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide?
The InChIKey is PESSYQHQLXHAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-8(3-5-11)7-10-9(12)4-6-15(2,13)14/h8,11H,3-7H2,1-2H3,(H,10,12).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide?
N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide has a molecular weight of 237.32 g/mol, XLogP of -0.44, 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-methylbutyl)-3-methylsulfonylpropanamide is sourced from PubChem (CID 66107104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).