(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine

C17H23NO2S — CID 177481345

IUPAC(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine
SMILESC/C1=C/CCC/C=C\CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H23NO2S/c1-15-9-11-17(12-10-15)21(19,20)18-13-7-5-3-4-6-8-16(2)14-18/h5,7-12H,3-4,6,13-14H2,1-2H3/b7-5-,16-8-
InChIKeyMAEMIBBLVVHRCL-GOIYAPCLSA-N
MW305.44 g/mol
LogP3.67
Rot. Bonds2

About (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine

(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine (PubChem CID 177481345) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine.

Molecular Properties

Compound Name(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine
PubChem CID177481345
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine
SMILESC/C1=C/CCC/C=C\CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H23NO2S/c1-15-9-11-17(12-10-15)21(19,20)18-13-7-5-3-4-6-8-16(2)14-18/h5,7-12H,3-4,6,13-14H2,1-2H3/b7-5-,16-8-
InChIKeyMAEMIBBLVVHRCL-GOIYAPCLSA-N
XLogP3.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.67
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
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 25111305
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
CID 67224813
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(4Z)-2-(4-methylphenyl)sulfonyl-3,6,7,8,9,10-hexahydro-1H-cyclonona[c]pyrrole
CID 102377027

Frequently Asked Questions

What is the IUPAC name of (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine?
The IUPAC name of (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine (CID 177481345) is (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine.
What is the SMILES notation for (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine?
The canonical SMILES for (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine is C/C1=C/CCC/C=C\CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine?
The InChIKey is MAEMIBBLVVHRCL-GOIYAPCLSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-15-9-11-17(12-10-15)21(19,20)18-13-7-5-3-4-6-8-16(2)14-18/h5,7-12H,3-4,6,13-14H2,1-2H3/b7-5-,16-8-.
What are the key properties of (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine?
(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine has a molecular weight of 305.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine is sourced from PubChem (CID 177481345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).