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

C26H31NO2S — CID 130473753

IUPAC2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole
SMILESC=C/C(=C\C=C(C)C)S(=O)(=O)C(C)(C)c1ccc2c(c1)CN(Cc1ccccc1)C2
InChIInChI=1S/C26H31NO2S/c1-6-25(15-12-20(2)3)30(28,29)26(4,5)24-14-13-22-18-27(19-23(22)16-24)17-21-10-8-7-9-11-21/h6-16H,1,17-19H2,2-5H3/b25-15+
InChIKeyWLQQZAPCSCUTHS-MFKUBSTISA-N
MW421.61 g/mol
LogP5.89
Rot. Bonds7

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

2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole (PubChem CID 130473753) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole
PubChem CID130473753
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole
SMILESC=C/C(=C\C=C(C)C)S(=O)(=O)C(C)(C)c1ccc2c(c1)CN(Cc1ccccc1)C2
InChIInChI=1S/C26H31NO2S/c1-6-25(15-12-20(2)3)30(28,29)26(4,5)24-14-13-22-18-27(19-23(22)16-24)17-21-10-8-7-9-11-21/h6-16H,1,17-19H2,2-5H3/b25-15+
InChIKeyWLQQZAPCSCUTHS-MFKUBSTISA-N
XLogP5.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.89
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

2-(Benzenesulfonyl)-5-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155543192
2-(Benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155551102
2-(Benzenesulfonyl)-4-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155554569
2-(Benzenesulfonyl)-4-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155555238
2-(Benzenesulfonyl)-5-(1-ethylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155561219
2-(Benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155566829
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4-[(3,4-Dimethylphenyl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
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rac-(3R,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride
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N-benzyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
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1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-(2-phenylethyl)methanesulfonamide
CID 60156789

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole?
The IUPAC name of 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole (CID 130473753) is 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole?
The canonical SMILES for 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole is C=C/C(=C\C=C(C)C)S(=O)(=O)C(C)(C)c1ccc2c(c1)CN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole?
The InChIKey is WLQQZAPCSCUTHS-MFKUBSTISA-N. The full InChI is InChI=1S/C26H31NO2S/c1-6-25(15-12-20(2)3)30(28,29)26(4,5)24-14-13-22-18-27(19-23(22)16-24)17-21-10-8-7-9-11-21/h6-16H,1,17-19H2,2-5H3/b25-15+.
What are the key properties of 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole?
2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole has a molecular weight of 421.61 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfonylpropan-2-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 130473753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).