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

C15H19NO2S — CID 101406646

IUPAC(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CC/C=C\C2)cc1
InChIInChI=1S/C15H19NO2S/c1-14-8-10-15(11-9-14)19(17,18)16-12-6-4-2-3-5-7-13-16/h4-11H,2-3,12-13H2,1H3/b6-4-,7-5-
InChIKeyGYVKZRKMVWAVJO-PEPZGXQESA-N
MW277.39 g/mol
LogP2.89
Rot. Bonds2

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

(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine (PubChem CID 101406646) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine.

Molecular Properties

Compound Name(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
PubChem CID101406646
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CC/C=C\C2)cc1
InChIInChI=1S/C15H19NO2S/c1-14-8-10-15(11-9-14)19(17,18)16-12-6-4-2-3-5-7-13-16/h4-11H,2-3,12-13H2,1H3/b6-4-,7-5-
InChIKeyGYVKZRKMVWAVJO-PEPZGXQESA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.89
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,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 25111305
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
(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
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine
CID 139356259
1-(4-iodophenyl)sulfonyl-2,5-dihydropyrrole
CID 3753504
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
CID 177402048
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine?
The IUPAC name of (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine (CID 101406646) is (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine.
What is the SMILES notation for (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine?
The canonical SMILES for (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine is Cc1ccc(S(=O)(=O)N2C/C=C\CC/C=C\C2)cc1.
What is the InChIKey of (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine?
The InChIKey is GYVKZRKMVWAVJO-PEPZGXQESA-N. The full InChI is InChI=1S/C15H19NO2S/c1-14-8-10-15(11-9-14)19(17,18)16-12-6-4-2-3-5-7-13-16/h4-11H,2-3,12-13H2,1H3/b6-4-,7-5-.
What are the key properties of (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine?
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine has a molecular weight of 277.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine is sourced from PubChem (CID 101406646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).