5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole

C21H31NO4S — CID 102154471

IUPAC5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole
SMILESCOCC1CC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(C)C1COC
InChIInChI=1S/C21H31NO4S/c1-15-6-8-18(9-7-15)27(23,24)22-11-20-16(2)19(13-26-5)17(12-25-4)10-21(20,3)14-22/h6-9,17,19H,10-14H2,1-5H3
InChIKeyMTIVVZAWTFBQOO-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.25
Rot. Bonds6

About 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole

5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole (PubChem CID 102154471) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole
PubChem CID102154471
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole
SMILESCOCC1CC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(C)C1COC
InChIInChI=1S/C21H31NO4S/c1-15-6-8-18(9-7-15)27(23,24)22-11-20-16(2)19(13-26-5)17(12-25-4)10-21(20,3)14-22/h6-9,17,19H,10-14H2,1-5H3
InChIKeyMTIVVZAWTFBQOO-UHFFFAOYSA-N
XLogP3.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(3Z)-3-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 154722820
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[5.3.1.01,5.05,10]undec-8-ene
CID 135006764
dimethyl 7a-methyl-2-(4-methylphenyl)sulfonyl-5-[[(4-methylphenyl)sulfonyl-(2-methylprop-2-enyl)amino]methyl]-3,7-dihydro-1H-isoindole-4,6-dicarboxylate
CID 11377218
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100176

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole?
The IUPAC name of 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole (CID 102154471) is 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole.
What is the SMILES notation for 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole?
The canonical SMILES for 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole is COCC1CC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(C)C1COC.
What is the InChIKey of 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole?
The InChIKey is MTIVVZAWTFBQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-15-6-8-18(9-7-15)27(23,24)22-11-20-16(2)19(13-26-5)17(12-25-4)10-21(20,3)14-22/h6-9,17,19H,10-14H2,1-5H3.
What are the key properties of 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole?
5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole has a molecular weight of 393.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole is sourced from PubChem (CID 102154471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).