1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one

C20H23FN2O4S — CID 55454407

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C20H23FN2O4S/c1-27-19-9-7-16(15-18(19)21)8-10-20(24)22-11-13-23(14-12-22)28(25,26)17-5-3-2-4-6-17/h2-7,9,15H,8,10-14H2,1H3
InChIKeyZSTVGYMPZDBVLH-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.30
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one (PubChem CID 55454407) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
PubChem CID55454407
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C20H23FN2O4S/c1-27-19-9-7-16(15-18(19)21)8-10-20(24)22-11-13-23(14-12-22)28(25,26)17-5-3-2-4-6-17/h2-7,9,15H,8,10-14H2,1H3
InChIKeyZSTVGYMPZDBVLH-UHFFFAOYSA-N
XLogP2.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
CID 55897884
2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26260796
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 47084993
1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55617869
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 9087034
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35737228
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one (CID 55454407) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The InChIKey is ZSTVGYMPZDBVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-27-19-9-7-16(15-18(19)21)8-10-20(24)22-11-13-23(14-12-22)28(25,26)17-5-3-2-4-6-17/h2-7,9,15H,8,10-14H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one has a molecular weight of 406.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 55454407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).