2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide

C23H28Cl2FN3O3S — CID 25128285

IUPAC2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
SMILESCN(Cc1cccc(F)c1)C(=O)C(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2FN3O3S/c1-27(16-17-4-3-5-19(26)14-17)23(30)20(18-6-7-21(24)22(25)15-18)8-9-28-10-12-29(13-11-28)33(2,31)32/h3-7,14-15,20H,8-13,16H2,1-2H3
InChIKeyFWQKNWHCYLWEJE-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.84
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide

2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide (PubChem CID 25128285) has the molecular formula C23H28Cl2FN3O3S and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
PubChem CID25128285
Molecular FormulaC23H28Cl2FN3O3S
Molecular Weight516.47 g/mol
Exact Mass515.12
IUPAC Name2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
SMILESCN(Cc1cccc(F)c1)C(=O)C(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2FN3O3S/c1-27(16-17-4-3-5-19(26)14-17)23(30)20(18-6-7-21(24)22(25)15-18)8-9-28-10-12-29(13-11-28)33(2,31)32/h3-7,14-15,20H,8-13,16H2,1-2H3
InChIKeyFWQKNWHCYLWEJE-UHFFFAOYSA-N
XLogP3.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide 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-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide (CID 25128285) is 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide is CN(Cc1cccc(F)c1)C(=O)C(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The InChIKey is FWQKNWHCYLWEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2FN3O3S/c1-27(16-17-4-3-5-19(26)14-17)23(30)20(18-6-7-21(24)22(25)15-18)8-9-28-10-12-29(13-11-28)33(2,31)32/h3-7,14-15,20H,8-13,16H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide has a molecular weight of 516.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide is sourced from PubChem (CID 25128285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).