3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C20H23FN2O4S — CID 55862655

IUPAC3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3F)CC2)c1
InChIInChI=1S/C20H23FN2O4S/c1-15-6-8-18(24)19(14-15)28(26,27)23-12-10-22(11-13-23)20(25)9-7-16-4-2-3-5-17(16)21/h2-6,8,14,24H,7,9-13H2,1H3
InChIKeyPMILHCLDTNNBFH-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.31
Rot. Bonds5

About 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55862655) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55862655
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3F)CC2)c1
InChIInChI=1S/C20H23FN2O4S/c1-15-6-8-18(24)19(14-15)28(26,27)23-12-10-22(11-13-23)20(25)9-7-16-4-2-3-5-17(16)21/h2-6,8,14,24H,7,9-13H2,1H3
InChIKeyPMILHCLDTNNBFH-UHFFFAOYSA-N
XLogP2.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-(3-hydroxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625465
4-ethyl-N-[2-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]benzenesulfonamide
CID 145970965
2-(3,4-Difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 6735675
1-[(4-fluorophenyl)sulfonyl]-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide
CID 17588808
2-[3-[4-[2-[4-(Trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 57733106
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 2678603
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4820543
1-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4828645
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7670099
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 7750501
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7750521
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 8377871

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55862655) is 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3F)CC2)c1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is PMILHCLDTNNBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-15-6-8-18(24)19(14-15)28(26,27)23-12-10-22(11-13-23)20(25)9-7-16-4-2-3-5-17(16)21/h2-6,8,14,24H,7,9-13H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 406.48 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55862655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).