1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one

C24H28F2N2O6S — CID 175467261

IUPAC1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one
SMILESCC(C)(CCCOc1ccc(F)c(F)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H28F2N2O6S/c1-24(2,8-3-13-32-17-4-6-19(25)20(26)14-17)23(29)27-9-11-28(12-10-27)35(30,31)18-5-7-21-22(15-18)34-16-33-21/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyLJNKINHVJNOSMG-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.41
Rot. Bonds8

About 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one

1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one (PubChem CID 175467261) has the molecular formula C24H28F2N2O6S and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one
PubChem CID175467261
Molecular FormulaC24H28F2N2O6S
Molecular Weight510.56 g/mol
Exact Mass510.16
IUPAC Name1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one
SMILESCC(C)(CCCOc1ccc(F)c(F)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H28F2N2O6S/c1-24(2,8-3-13-32-17-4-6-19(25)20(26)14-17)23(29)27-9-11-28(12-10-27)35(30,31)18-5-7-21-22(15-18)34-16-33-21/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyLJNKINHVJNOSMG-UHFFFAOYSA-N
XLogP3.41
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467183
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
CID 175467290
3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467248
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457869
5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467251
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467208
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 8766449
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467291

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one (CID 175467261) is 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one is CC(C)(CCCOc1ccc(F)c(F)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one?
The InChIKey is LJNKINHVJNOSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O6S/c1-24(2,8-3-13-32-17-4-6-19(25)20(26)14-17)23(29)27-9-11-28(12-10-27)35(30,31)18-5-7-21-22(15-18)34-16-33-21/h4-7,14-15H,3,8-13,16H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one?
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one has a molecular weight of 510.56 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one is sourced from PubChem (CID 175467261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).