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

C9H19NO4S — CID 65115004

IUPACN-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide
SMILESCCC(C)(O)CNC(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-4-9(2,12)7-10-8(11)5-6-15(3,13)14/h12H,4-7H2,1-3H3,(H,10,11)
InChIKeyGXLDSOCNEYJSLU-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.30
Rot. Bonds6

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

N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide (PubChem CID 65115004) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide
PubChem CID65115004
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC NameN-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide
SMILESCCC(C)(O)CNC(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-4-9(2,12)7-10-8(11)5-6-15(3,13)14/h12H,4-7H2,1-3H3,(H,10,11)
InChIKeyGXLDSOCNEYJSLU-UHFFFAOYSA-N
XLogP-0.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide (CID 65115004) is N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide is CCC(C)(O)CNC(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide?
The InChIKey is GXLDSOCNEYJSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-4-9(2,12)7-10-8(11)5-6-15(3,13)14/h12H,4-7H2,1-3H3,(H,10,11).
What are the key properties of N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide?
N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide has a molecular weight of 237.32 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide is sourced from PubChem (CID 65115004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).