3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C22H27NO2S — CID 5467212

IUPAC3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCCC/C=C/C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO2S/c1-3-4-5-6-11-21-16-19-9-7-8-10-20(19)17-23(21)26(24,25)22-14-12-18(2)13-15-22/h6-15,21H,3-5,16-17H2,1-2H3/b11-6+
InChIKeyLJHPNCDMTWAWSV-IZZDOVSWSA-N
MW369.53 g/mol
LogP4.86
Rot. Bonds6

About 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 5467212) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID5467212
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCCC/C=C/C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO2S/c1-3-4-5-6-11-21-16-19-9-7-8-10-20(19)17-23(21)26(24,25)22-14-12-18(2)13-15-22/h6-15,21H,3-5,16-17H2,1-2H3/b11-6+
InChIKeyLJHPNCDMTWAWSV-IZZDOVSWSA-N
XLogP4.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 5467212) is 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is CCCC/C=C/C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LJHPNCDMTWAWSV-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-3-4-5-6-11-21-16-19-9-7-8-10-20(19)17-23(21)26(24,25)22-14-12-18(2)13-15-22/h6-15,21H,3-5,16-17H2,1-2H3/b11-6+.
What are the key properties of 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 369.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-1-enyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 5467212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).