4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C32H32F2N4O5S — CID 118118494

IUPAC4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H32F2N4O5S/c1-21-5-12-29(31(39)35-21)38-19-26-25(32(38)40)3-2-4-30(26)43-20-23-8-6-22(7-9-23)18-36-13-15-37(16-14-36)44(41,42)24-10-11-27(33)28(34)17-24/h2-4,6-11,17,29H,1,5,12-16,18-20H2,(H,35,39)
InChIKeyNBXWHZVORTZJIN-UHFFFAOYSA-N
MW622.69 g/mol
LogP3.80
Rot. Bonds8

About 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118494) has the molecular formula C32H32F2N4O5S and a molecular weight of 622.69 g/mol. Its IUPAC name is 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID118118494
Molecular FormulaC32H32F2N4O5S
Molecular Weight622.69 g/mol
Exact Mass622.21
IUPAC Name4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H32F2N4O5S/c1-21-5-12-29(31(39)35-21)38-19-26-25(32(38)40)3-2-4-30(26)43-20-23-8-6-22(7-9-23)18-36-13-15-37(16-14-36)44(41,42)24-10-11-27(33)28(34)17-24/h2-4,6-11,17,29H,1,5,12-16,18-20H2,(H,35,39)
InChIKeyNBXWHZVORTZJIN-UHFFFAOYSA-N
XLogP3.80
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.69
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118494) is 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is NBXWHZVORTZJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O5S/c1-21-5-12-29(31(39)35-21)38-19-26-25(32(38)40)3-2-4-30(26)43-20-23-8-6-22(7-9-23)18-36-13-15-37(16-14-36)44(41,42)24-10-11-27(33)28(34)17-24/h2-4,6-11,17,29H,1,5,12-16,18-20H2,(H,35,39).
What are the key properties of 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 622.69 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).