4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide

C14H20N2O4S — CID 88797658

IUPAC4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide
SMILESCNS(=O)(=O)c1cccc(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H20N2O4S/c1-14(2,3)12(17)9-13(18)16-10-6-5-7-11(8-10)21(19,20)15-4/h5-8,15H,9H2,1-4H3,(H,16,18)
InChIKeyYLCPUGOIZWQMKJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.54
Rot. Bonds5

About 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide

4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide (PubChem CID 88797658) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide.

Molecular Properties

Compound Name4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide
PubChem CID88797658
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide
SMILESCNS(=O)(=O)c1cccc(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H20N2O4S/c1-14(2,3)12(17)9-13(18)16-10-6-5-7-11(8-10)21(19,20)15-4/h5-8,15H,9H2,1-4H3,(H,16,18)
InChIKeyYLCPUGOIZWQMKJ-UHFFFAOYSA-N
XLogP1.54
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide?
The IUPAC name of 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide (CID 88797658) is 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide.
What is the SMILES notation for 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide?
The canonical SMILES for 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide is CNS(=O)(=O)c1cccc(NC(=O)CC(=O)C(C)(C)C)c1.
What is the InChIKey of 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide?
The InChIKey is YLCPUGOIZWQMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(2,3)12(17)9-13(18)16-10-6-5-7-11(8-10)21(19,20)15-4/h5-8,15H,9H2,1-4H3,(H,16,18).
What are the key properties of 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide?
4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide has a molecular weight of 312.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[3-(methylsulfamoyl)phenyl]-3-oxopentanamide is sourced from PubChem (CID 88797658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).