(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine

C22H28N2O4S2 — CID 102269003

IUPAC(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1
InChIInChI=1S/C22H28N2O4S2/c1-19-7-11-21(12-8-19)29(25,26)23-15-3-5-17-24(18-6-4-16-23)30(27,28)22-13-9-20(2)10-14-22/h3,5,7-14H,4,6,15-18H2,1-2H3/b5-3-
InChIKeyMCAVEGGSZIYEJS-HYXAFXHYSA-N
MW448.61 g/mol
LogP3.34
Rot. Bonds4

About (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine

(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine (PubChem CID 102269003) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine.

Molecular Properties

Compound Name(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
PubChem CID102269003
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1
InChIInChI=1S/C22H28N2O4S2/c1-19-7-11-21(12-8-19)29(25,26)23-15-3-5-17-24(18-6-4-16-23)30(27,28)22-13-9-20(2)10-14-22/h3,5,7-14H,4,6,15-18H2,1-2H3/b5-3-
InChIKeyMCAVEGGSZIYEJS-HYXAFXHYSA-N
XLogP3.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(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
(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine
CID 177481345
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 25111305
methylidene-(4-methylphenyl)-oxo-pyrrolidin-1-yl-λ6-sulfane
CID 143971562
(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one
CID 102167757
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988

Frequently Asked Questions

What is the IUPAC name of (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine?
The IUPAC name of (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine (CID 102269003) is (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine.
What is the SMILES notation for (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine?
The canonical SMILES for (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine is Cc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1.
What is the InChIKey of (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine?
The InChIKey is MCAVEGGSZIYEJS-HYXAFXHYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-19-7-11-21(12-8-19)29(25,26)23-15-3-5-17-24(18-6-4-16-23)30(27,28)22-13-9-20(2)10-14-22/h3,5,7-14H,4,6,15-18H2,1-2H3/b5-3-.
What are the key properties of (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine?
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine has a molecular weight of 448.61 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine is sourced from PubChem (CID 102269003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).