1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C20H22F2N2O4S — CID 4828645

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C20H22F2N2O4S/c1-28-16-5-2-15(3-6-16)4-9-20(25)23-10-12-24(13-11-23)29(26,27)17-7-8-18(21)19(22)14-17/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyUYFXIHREQRYFHC-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.44
Rot. Bonds6

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 4828645) has the molecular formula C20H22F2N2O4S and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID4828645
Molecular FormulaC20H22F2N2O4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C20H22F2N2O4S/c1-28-16-5-2-15(3-6-16)4-9-20(25)23-10-12-24(13-11-23)29(26,27)17-7-8-18(21)19(22)14-17/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyUYFXIHREQRYFHC-UHFFFAOYSA-N
XLogP2.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 4828645) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is UYFXIHREQRYFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4S/c1-28-16-5-2-15(3-6-16)4-9-20(25)23-10-12-24(13-11-23)29(26,27)17-7-8-18(21)19(22)14-17/h2-3,5-8,14H,4,9-13H2,1H3.
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 424.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 4828645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).