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

C20H20F2N2O5S2 — CID 24572169

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H20F2N2O5S2/c21-14-1-4-19(16(22)11-14)30-13-20(25)23-5-7-24(8-6-23)31(26,27)15-2-3-17-18(12-15)29-10-9-28-17/h1-4,11-12H,5-10,13H2
InChIKeyIGULQGRCYLPVOV-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.36
Rot. Bonds5

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

2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 24572169) has the molecular formula C20H20F2N2O5S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID24572169
Molecular FormulaC20H20F2N2O5S2
Molecular Weight470.52 g/mol
Exact Mass470.08
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H20F2N2O5S2/c21-14-1-4-19(16(22)11-14)30-13-20(25)23-5-7-24(8-6-23)31(26,27)15-2-3-17-18(12-15)29-10-9-28-17/h1-4,11-12H,5-10,13H2
InChIKeyIGULQGRCYLPVOV-UHFFFAOYSA-N
XLogP2.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
CID 26310098
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24664397
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 24566462
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
CID 26312773
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 51930447
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 26752413
2-(2,4-difluorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 18093106
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572357
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24571842
4-(4-chlorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 4851834

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (CID 24572169) is 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is O=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is IGULQGRCYLPVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5S2/c21-14-1-4-19(16(22)11-14)30-13-20(25)23-5-7-24(8-6-23)31(26,27)15-2-3-17-18(12-15)29-10-9-28-17/h1-4,11-12H,5-10,13H2.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 470.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24572169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).