(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine

C16H21NO2S — CID 25111305

IUPAC(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
SMILESC/C1=C\CN(S(=O)(=O)c2ccc(C)cc2)C/C=C/CC1
InChIInChI=1S/C16H21NO2S/c1-14-6-4-3-5-12-17(13-11-14)20(18,19)16-9-7-15(2)8-10-16/h3,5,7-11H,4,6,12-13H2,1-2H3/b5-3+,14-11+
InChIKeyLILOTKLKCXCDRD-PFKRAQPHSA-N
MW291.42 g/mol
LogP3.28
Rot. Bonds2

About (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine

(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine (PubChem CID 25111305) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine.

Molecular Properties

Compound Name(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
PubChem CID25111305
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
SMILESC/C1=C\CN(S(=O)(=O)c2ccc(C)cc2)C/C=C/CC1
InChIInChI=1S/C16H21NO2S/c1-14-6-4-3-5-12-17(13-11-14)20(18,19)16-9-7-15(2)8-10-16/h3,5,7-11H,4,6,12-13H2,1-2H3/b5-3+,14-11+
InChIKeyLILOTKLKCXCDRD-PFKRAQPHSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one
CID 102167757
(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine
CID 177481345
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
CID 67224813
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
CID 177402048
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine
CID 139356259
1-(4-iodophenyl)sulfonyl-2,5-dihydropyrrole
CID 3753504
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine?
The IUPAC name of (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine (CID 25111305) is (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine.
What is the SMILES notation for (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine?
The canonical SMILES for (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine is C/C1=C\CN(S(=O)(=O)c2ccc(C)cc2)C/C=C/CC1.
What is the InChIKey of (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine?
The InChIKey is LILOTKLKCXCDRD-PFKRAQPHSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-14-6-4-3-5-12-17(13-11-14)20(18,19)16-9-7-15(2)8-10-16/h3,5,7-11H,4,6,12-13H2,1-2H3/b5-3+,14-11+.
What are the key properties of (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine?
(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine has a molecular weight of 291.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine is sourced from PubChem (CID 25111305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).