2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole

C18H23NO2S — CID 130473660

IUPAC2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole
SMILESC=C/C(=C\C=C(C)C)S(=O)(=O)Cc1ccc2c(c1)CN(C)C2
InChIInChI=1S/C18H23NO2S/c1-5-18(9-6-14(2)3)22(20,21)13-15-7-8-16-11-19(4)12-17(16)10-15/h5-10H,1,11-13H2,2-4H3/b18-9+
InChIKeyTZRCYJYOJWSPQZ-GIJQJNRQSA-N
MW317.45 g/mol
LogP3.58
Rot. Bonds5

About 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole

2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole (PubChem CID 130473660) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole
PubChem CID130473660
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole
SMILESC=C/C(=C\C=C(C)C)S(=O)(=O)Cc1ccc2c(c1)CN(C)C2
InChIInChI=1S/C18H23NO2S/c1-5-18(9-6-14(2)3)22(20,21)13-15-7-8-16-11-19(4)12-17(16)10-15/h5-10H,1,11-13H2,2-4H3/b18-9+
InChIKeyTZRCYJYOJWSPQZ-GIJQJNRQSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 51086177
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CID 70721730
2-[(4aR*,7aS*)-4-(3,4-dimethylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide
CID 70779529
1-[2-(2,3-Dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 71990759
4-[(3,4-Dimethylphenyl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
CID 118740627
N-butyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156784
N-cyclopentyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156785
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-octylmethanesulfonamide
CID 60156786
N-benzyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156787
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-(2-phenylethyl)methanesulfonamide
CID 60156789
3-Butyl-9-methyl-1,4,6,10b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoindole 2,2-dioxide
CID 60156937
3-Cyclopentyl-9-methyl-1,4,6,10b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoindole 2,2-dioxide
CID 60156938

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole?
The IUPAC name of 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole (CID 130473660) is 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole is C=C/C(=C\C=C(C)C)S(=O)(=O)Cc1ccc2c(c1)CN(C)C2.
What is the InChIKey of 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole?
The InChIKey is TZRCYJYOJWSPQZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-5-18(9-6-14(2)3)22(20,21)13-15-7-8-16-11-19(4)12-17(16)10-15/h5-10H,1,11-13H2,2-4H3/b18-9+.
What are the key properties of 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole?
2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole has a molecular weight of 317.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylmethyl]-1,3-dihydroisoindole is sourced from PubChem (CID 130473660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).