4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one

C20H23NO4S — CID 73170732

IUPAC4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(C)C2(CCOC2=O)C1
InChIInChI=1S/C20H23NO4S/c1-13-4-6-16(7-5-13)26(23,24)21-11-17-14(2)10-20(8-9-25-19(20)22)15(3)18(17)12-21/h4-7H,8-12H2,1-3H3
InChIKeyHKOCRRKHOOKONK-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.97
Rot. Bonds2

About 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one

4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one (PubChem CID 73170732) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one.

Molecular Properties

Compound Name4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one
PubChem CID73170732
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(C)C2(CCOC2=O)C1
InChIInChI=1S/C20H23NO4S/c1-13-4-6-16(7-5-13)26(23,24)21-11-17-14(2)10-20(8-9-25-19(20)22)15(3)18(17)12-21/h4-7H,8-12H2,1-3H3
InChIKeyHKOCRRKHOOKONK-UHFFFAOYSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one?
The IUPAC name of 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one (CID 73170732) is 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one.
What is the SMILES notation for 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one?
The canonical SMILES for 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one is CC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(C)C2(CCOC2=O)C1.
What is the InChIKey of 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one?
The InChIKey is HKOCRRKHOOKONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-4-6-16(7-5-13)26(23,24)21-11-17-14(2)10-20(8-9-25-19(20)22)15(3)18(17)12-21/h4-7H,8-12H2,1-3H3.
What are the key properties of 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one?
4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one has a molecular weight of 373.47 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one is sourced from PubChem (CID 73170732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).