2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide

C14H20N2O4S — CID 3243690

IUPAC2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C14H20N2O4S/c1-10-6-4-5-7-12(10)16-14(18)13(15-11(2)17)8-9-21(3,19)20/h4-7,13H,8-9H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyUHRDHVTYMAPEJS-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.87
Rot. Bonds6

About 2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide

2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide (PubChem CID 3243690) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide
PubChem CID3243690
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C14H20N2O4S/c1-10-6-4-5-7-12(10)16-14(18)13(15-11(2)17)8-9-21(3,19)20/h4-7,13H,8-9H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyUHRDHVTYMAPEJS-UHFFFAOYSA-N
XLogP0.87
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.87
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-methylphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide (CID 3243690) is 2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1C.
What is the InChIKey of 2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide?
The InChIKey is UHRDHVTYMAPEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-6-4-5-7-12(10)16-14(18)13(15-11(2)17)8-9-21(3,19)20/h4-7,13H,8-9H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide?
2-acetamido-N-(2-methylphenyl)-4-methylsulfonylbutanamide has a molecular weight of 312.39 g/mol, XLogP of 0.87, 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-methylphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 3243690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).