5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole

C19H25NO3S — CID 102154473

IUPAC5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole
SMILESCOCC1=CC(C)=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)C1
InChIInChI=1S/C19H25NO3S/c1-14-5-7-17(8-6-14)24(21,22)20-11-18-15(2)9-16(12-23-4)10-19(18,3)13-20/h5-9H,10-13H2,1-4H3
InChIKeyXDFFLEODQNHMNQ-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.30
Rot. Bonds4

About 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole

5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole (PubChem CID 102154473) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole
PubChem CID102154473
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole
SMILESCOCC1=CC(C)=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)C1
InChIInChI=1S/C19H25NO3S/c1-14-5-7-17(8-6-14)24(21,22)20-11-18-15(2)9-16(12-23-4)10-19(18,3)13-20/h5-9H,10-13H2,1-4H3
InChIKeyXDFFLEODQNHMNQ-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine
CID 87053402
4-(Methoxymethyl)-2-[(4-methylphenyl)sulfonyl]-8-oxa-2-azaspiro[4.5]decane
CID 91915837
methyl (2Z)-2-[(5R)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11175935
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11337383
[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate
CID 11371876
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11439897
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate
CID 11462161
[4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol
CID 11667133
[3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindol-5-yl]methanol
CID 11667134
3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole
CID 11961329
[1-(4-Methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate
CID 14611677
3-[(5S,7aR)-2-(4-methylphenyl)sulfonyl-1,3,5,7a-tetrahydroisoindol-5-yl]propan-1-ol
CID 24749321

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole?
The IUPAC name of 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole (CID 102154473) is 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole.
What is the SMILES notation for 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole?
The canonical SMILES for 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole is COCC1=CC(C)=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2(C)C1.
What is the InChIKey of 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole?
The InChIKey is XDFFLEODQNHMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-14-5-7-17(8-6-14)24(21,22)20-11-18-15(2)9-16(12-23-4)10-19(18,3)13-20/h5-9H,10-13H2,1-4H3.
What are the key properties of 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole?
5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole has a molecular weight of 347.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoindole is sourced from PubChem (CID 102154473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).