methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate

C24H29NO6S — CID 132578791

IUPACmethyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate
SMILESCOC(=O)c1cc(CCOC2CCCO2)c(C)c2c1CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C24H29NO6S/c1-16-6-8-19(9-7-16)32(27,28)25-14-21-17(2)18(10-12-31-23-5-4-11-30-23)13-20(22(21)15-25)24(26)29-3/h6-9,13,23H,4-5,10-12,14-15H2,1-3H3
InChIKeyLCQJCUQTMPPFEF-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.49
Rot. Bonds7

About methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate

methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate (PubChem CID 132578791) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate
PubChem CID132578791
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Namemethyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate
SMILESCOC(=O)c1cc(CCOC2CCCO2)c(C)c2c1CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C24H29NO6S/c1-16-6-8-19(9-7-16)32(27,28)25-14-21-17(2)18(10-12-31-23-5-4-11-30-23)13-20(22(21)15-25)24(26)29-3/h6-9,13,23H,4-5,10-12,14-15H2,1-3H3
InChIKeyLCQJCUQTMPPFEF-UHFFFAOYSA-N
XLogP3.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate with MolForge

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Related Compounds

8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
CID 135000013
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione
CID 150312430
methyl 2-[2-(oxan-2-yloxy)ethyl]-1H-indole-5-carboxylate
CID 66670956
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
CID 101081797
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
2-[(4-methylphenyl)methoxy]oxolane
CID 11745476

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate?
The IUPAC name of methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate (CID 132578791) is methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate?
The canonical SMILES for methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate is COC(=O)c1cc(CCOC2CCCO2)c(C)c2c1CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate?
The InChIKey is LCQJCUQTMPPFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-16-6-8-19(9-7-16)32(27,28)25-14-21-17(2)18(10-12-31-23-5-4-11-30-23)13-20(22(21)15-25)24(26)29-3/h6-9,13,23H,4-5,10-12,14-15H2,1-3H3.
What are the key properties of methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate?
methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate is sourced from PubChem (CID 132578791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).