1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone

C20H21FN2O5S — CID 26541812

IUPAC1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1
InChIInChI=1S/C20H21FN2O5S/c1-14(24)15-2-4-18(17(21)12-15)22-6-8-23(9-7-22)29(25,26)16-3-5-19-20(13-16)28-11-10-27-19/h2-5,12-13H,6-11H2,1H3
InChIKeyVFLHUFUJMOGFAR-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.31
Rot. Bonds4

About 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 26541812) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID26541812
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1
InChIInChI=1S/C20H21FN2O5S/c1-14(24)15-2-4-18(17(21)12-15)22-6-8-23(9-7-22)29(25,26)16-3-5-19-20(13-16)28-11-10-27-19/h2-5,12-13H,6-11H2,1H3
InChIKeyVFLHUFUJMOGFAR-UHFFFAOYSA-N
XLogP2.31
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone with MolForge

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Related Compounds

1-[3-fluoro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 26541806
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
1-[3-fluoro-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 16574376
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-[4-(2,3-dihydro-1,4-dioxine-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 24552330
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 2106919
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55465431
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone (CID 26541812) is 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is VFLHUFUJMOGFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-14(24)15-2-4-18(17(21)12-15)22-6-8-23(9-7-22)29(25,26)16-3-5-19-20(13-16)28-11-10-27-19/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 420.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 26541812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).