1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

C19H20BrFN2O4S — CID 60523569

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C19H20BrFN2O4S/c20-16-11-14(1-3-17(16)21)13-22-5-7-23(8-6-22)28(24,25)15-2-4-18-19(12-15)27-10-9-26-18/h1-4,11-12H,5-10,13H2
InChIKeyOVYVUJGNANXBHS-UHFFFAOYSA-N
MW471.35 g/mol
LogP2.87
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (PubChem CID 60523569) has the molecular formula C19H20BrFN2O4S and a molecular weight of 471.35 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
PubChem CID60523569
Molecular FormulaC19H20BrFN2O4S
Molecular Weight471.35 g/mol
Exact Mass470.03
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C19H20BrFN2O4S/c20-16-11-14(1-3-17(16)21)13-22-5-7-23(8-6-22)28(24,25)15-2-4-18-19(12-15)27-10-9-26-18/h1-4,11-12H,5-10,13H2
InChIKeyOVYVUJGNANXBHS-UHFFFAOYSA-N
XLogP2.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-(4-bromophenyl)sulfonyl-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine
CID 26542079
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30172844
1-(2,6-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 113081310
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 22208104
1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 22208128
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8688875

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (CID 60523569) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
The InChIKey is OVYVUJGNANXBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O4S/c20-16-11-14(1-3-17(16)21)13-22-5-7-23(8-6-22)28(24,25)15-2-4-18-19(12-15)27-10-9-26-18/h1-4,11-12H,5-10,13H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine has a molecular weight of 471.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is sourced from PubChem (CID 60523569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).