2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide

C15H22N2O4S — CID 4121059

IUPAC2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C15H22N2O4S/c1-10-6-5-7-11(2)14(10)17-15(19)13(16-12(3)18)8-9-22(4,20)21/h5-7,13H,8-9H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyVASMAJKASNTDFB-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.18
Rot. Bonds6

About 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide

2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide (PubChem CID 4121059) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide
PubChem CID4121059
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C15H22N2O4S/c1-10-6-5-7-11(2)14(10)17-15(19)13(16-12(3)18)8-9-22(4,20)21/h5-7,13H,8-9H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyVASMAJKASNTDFB-UHFFFAOYSA-N
XLogP1.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide (CID 4121059) is 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide?
The InChIKey is VASMAJKASNTDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10-6-5-7-11(2)14(10)17-15(19)13(16-12(3)18)8-9-22(4,20)21/h5-7,13H,8-9H2,1-4H3,(H,16,18)(H,17,19).
What are the key properties of 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide?
2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide has a molecular weight of 326.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 4121059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).