2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide

C16H25N3O3S — CID 824048

IUPAC2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)15(20)17-13-5-7-14(8-6-13)18-9-11-19(12-10-18)23(4,21)22/h5-8H,9-12H2,1-4H3,(H,17,20)
InChIKeyVDCWBOWNVMKAMW-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.75
Rot. Bonds3

About 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide

2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide (PubChem CID 824048) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide
PubChem CID824048
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)15(20)17-13-5-7-14(8-6-13)18-9-11-19(12-10-18)23(4,21)22/h5-8H,9-12H2,1-4H3,(H,17,20)
InChIKeyVDCWBOWNVMKAMW-UHFFFAOYSA-N
XLogP1.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide 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 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide (CID 824048) is 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide is CC(C)(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is VDCWBOWNVMKAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16(2,3)15(20)17-13-5-7-14(8-6-13)18-9-11-19(12-10-18)23(4,21)22/h5-8H,9-12H2,1-4H3,(H,17,20).
What are the key properties of 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide?
2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 339.46 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 824048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).