1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine

C17H16ClFN2O4S — CID 113076985

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H16ClFN2O4S/c18-14-9-12(1-3-15(14)19)20-5-7-21(8-6-20)26(22,23)13-2-4-16-17(10-13)25-11-24-16/h1-4,9-10H,5-8,11H2
InChIKeyGKPXTFGMXJASAA-UHFFFAOYSA-N
MW398.84 g/mol
LogP2.72
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine

1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine (PubChem CID 113076985) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine
PubChem CID113076985
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H16ClFN2O4S/c18-14-9-12(1-3-15(14)19)20-5-7-21(8-6-20)26(22,23)13-2-4-16-17(10-13)25-11-24-16/h1-4,9-10H,5-8,11H2
InChIKeyGKPXTFGMXJASAA-UHFFFAOYSA-N
XLogP2.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
1-(2,6-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 113081310
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2,4-dimethylphenyl)piperazine
CID 113075406
5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133358370

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine (CID 113076985) is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine is O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine?
The InChIKey is GKPXTFGMXJASAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c18-14-9-12(1-3-15(14)19)20-5-7-21(8-6-20)26(22,23)13-2-4-16-17(10-13)25-11-24-16/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine?
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine has a molecular weight of 398.84 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine is sourced from PubChem (CID 113076985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).