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

C22H26FN3O5S — CID 24566462

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C22H26FN3O5S/c1-24(15-17-2-4-18(23)5-3-17)16-22(27)25-8-10-26(11-9-25)32(28,29)19-6-7-20-21(14-19)31-13-12-30-20/h2-7,14H,8-13,15-16H2,1H3
InChIKeyOKUVRHNLHXRMGZ-UHFFFAOYSA-N
MW463.53 g/mol
LogP1.56
Rot. Bonds6

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

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (PubChem CID 24566462) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
PubChem CID24566462
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C22H26FN3O5S/c1-24(15-17-2-4-18(23)5-3-17)16-22(27)25-8-10-26(11-9-25)32(28,29)19-6-7-20-21(14-19)31-13-12-30-20/h2-7,14H,8-13,15-16H2,1H3
InChIKeyOKUVRHNLHXRMGZ-UHFFFAOYSA-N
XLogP1.56
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24664397
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
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572169
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24664399
2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 55682328
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (CID 24566462) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The InChIKey is OKUVRHNLHXRMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-24(15-17-2-4-18(23)5-3-17)16-22(27)25-8-10-26(11-9-25)32(28,29)19-6-7-20-21(14-19)31-13-12-30-20/h2-7,14H,8-13,15-16H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone has a molecular weight of 463.53 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 24566462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).