(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one

C14H17NO3S — CID 102167757

IUPAC(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CCC(=O)C2)cc1
InChIInChI=1S/C14H17NO3S/c1-12-6-8-14(9-7-12)19(17,18)15-10-4-2-3-5-13(16)11-15/h2,4,6-9H,3,5,10-11H2,1H3/b4-2-
InChIKeySJOJESUMLBFYFR-RQOWECAXSA-N
MW279.36 g/mol
LogP1.90
Rot. Bonds2

About (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one

(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one (PubChem CID 102167757) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one.

Molecular Properties

Compound Name(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one
PubChem CID102167757
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CCC(=O)C2)cc1
InChIInChI=1S/C14H17NO3S/c1-12-6-8-14(9-7-12)19(17,18)15-10-4-2-3-5-13(16)11-15/h2,4,6-9H,3,5,10-11H2,1H3/b4-2-
InChIKeySJOJESUMLBFYFR-RQOWECAXSA-N
XLogP1.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine
CID 177481345
(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
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
CID 11771127
(4Z)-2-(4-methylphenyl)sulfonyl-3,6,7,8,9,10-hexahydro-1H-cyclonona[c]pyrrole
CID 102377027
(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine
CID 139356259

Frequently Asked Questions

What is the IUPAC name of (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one?
The IUPAC name of (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one (CID 102167757) is (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one.
What is the SMILES notation for (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one?
The canonical SMILES for (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one is Cc1ccc(S(=O)(=O)N2C/C=C\CCC(=O)C2)cc1.
What is the InChIKey of (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one?
The InChIKey is SJOJESUMLBFYFR-RQOWECAXSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-12-6-8-14(9-7-12)19(17,18)15-10-4-2-3-5-13(16)11-15/h2,4,6-9H,3,5,10-11H2,1H3/b4-2-.
What are the key properties of (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one?
(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one has a molecular weight of 279.36 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one is sourced from PubChem (CID 102167757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).