4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one

C15H20N2O4S — CID 99836918

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2cccc3c2OC(C)(C)C3)CC1=O
InChIInChI=1S/C15H20N2O4S/c1-15(2)9-11-5-4-6-12(14(11)21-15)22(19,20)17-8-7-16(3)13(18)10-17/h4-6H,7-10H2,1-3H3
InChIKeyXKUZQGCOZRLLGS-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.86
Rot. Bonds2

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one (PubChem CID 99836918) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one
PubChem CID99836918
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2cccc3c2OC(C)(C)C3)CC1=O
InChIInChI=1S/C15H20N2O4S/c1-15(2)9-11-5-4-6-12(14(11)21-15)22(19,20)17-8-7-16(3)13(18)10-17/h4-6H,7-10H2,1-3H3
InChIKeyXKUZQGCOZRLLGS-UHFFFAOYSA-N
XLogP0.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one (CID 99836918) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one is CN1CCN(S(=O)(=O)c2cccc3c2OC(C)(C)C3)CC1=O.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one?
The InChIKey is XKUZQGCOZRLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-15(2)9-11-5-4-6-12(14(11)21-15)22(19,20)17-8-7-16(3)13(18)10-17/h4-6H,7-10H2,1-3H3.
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one has a molecular weight of 324.40 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 99836918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).