2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C20H22F2N2O4S — CID 6735675

IUPAC2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H22F2N2O4S/c1-14-3-6-18(28-2)19(11-14)29(26,27)24-9-7-23(8-10-24)20(25)13-15-4-5-16(21)17(22)12-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyHHYWORFTGLPPTD-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.36
Rot. Bonds5

About 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 6735675) has the molecular formula C20H22F2N2O4S and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID6735675
Molecular FormulaC20H22F2N2O4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC Name2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H22F2N2O4S/c1-14-3-6-18(28-2)19(11-14)29(26,27)24-9-7-23(8-10-24)20(25)13-15-4-5-16(21)17(22)12-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyHHYWORFTGLPPTD-UHFFFAOYSA-N
XLogP2.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 6735675) is 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HHYWORFTGLPPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4S/c1-14-3-6-18(28-2)19(11-14)29(26,27)24-9-7-23(8-10-24)20(25)13-15-4-5-16(21)17(22)12-15/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 424.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 6735675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).