3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

C19H21FN2O3S — CID 6458180

IUPAC3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H21FN2O3S/c20-17-8-4-5-9-18(17)21-11-13-22(14-12-21)19(23)10-15-26(24,25)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyYUIGKQHXBQFSDK-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.34
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 6458180) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID6458180
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H21FN2O3S/c20-17-8-4-5-9-18(17)21-11-13-22(14-12-21)19(23)10-15-26(24,25)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyYUIGKQHXBQFSDK-UHFFFAOYSA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 9439216
1-(2-Fluorophenyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 845054
1-{3-[(4-Bromophenyl)sulfonyl]propanoyl}-4-phenylpiperazine
CID 3239364
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824613
1-(4-Fluorophenyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 840243
Cambridge id 6788322
CID 783895
2-(Benzylsulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 807803
1-(4-Phenylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 817623
1-(4-Phenylpiperazin-1-yl)-3-phenylsulfanylpropan-1-one
CID 977226
N-Cyclohexyl-N-{2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-methanesulfonamide
CID 1021985
N-{4-[4-(4-Fluoro-phenyl)-piperazine-1-sulfonyl]-phenyl}-propionamide
CID 1091555
4-Fluoro-N-{2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-N-methyl-benzenesulfonamide
CID 1305605

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (CID 6458180) is 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is YUIGKQHXBQFSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c20-17-8-4-5-9-18(17)21-11-13-22(14-12-21)19(23)10-15-26(24,25)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 376.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 6458180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).