2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one

C27H29N3O6S — CID 175416841

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one
SMILESCc1ccc(S(=O)(=O)C2CNCCN2C(=O)COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C27H29N3O6S/c1-19-6-8-23(9-7-19)37(33,34)27-13-28-10-11-30(27)26(32)18-36-25-17-35-22(12-24(25)31)16-29-14-20-4-2-3-5-21(20)15-29/h2-9,12,17,27-28H,10-11,13-16,18H2,1H3
InChIKeyWMRFDQPKOJKARB-UHFFFAOYSA-N
MW523.61 g/mol
LogP2.07
Rot. Bonds7

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one (PubChem CID 175416841) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one
PubChem CID175416841
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one
SMILESCc1ccc(S(=O)(=O)C2CNCCN2C(=O)COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C27H29N3O6S/c1-19-6-8-23(9-7-19)37(33,34)27-13-28-10-11-30(27)26(32)18-36-25-17-35-22(12-24(25)31)16-29-14-20-4-2-3-5-21(20)15-29/h2-9,12,17,27-28H,10-11,13-16,18H2,1H3
InChIKeyWMRFDQPKOJKARB-UHFFFAOYSA-N
XLogP2.07
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one (CID 175416841) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one is Cc1ccc(S(=O)(=O)C2CNCCN2C(=O)COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one?
The InChIKey is WMRFDQPKOJKARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-19-6-8-23(9-7-19)37(33,34)27-13-28-10-11-30(27)26(32)18-36-25-17-35-22(12-24(25)31)16-29-14-20-4-2-3-5-21(20)15-29/h2-9,12,17,27-28H,10-11,13-16,18H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one has a molecular weight of 523.61 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[2-[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]pyran-4-one is sourced from PubChem (CID 175416841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).