(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine

C25H26N2O4S2 — CID 132608825

IUPAC(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2)cc1
InChIInChI=1S/C25H26N2O4S2/c1-20-9-13-23(14-10-20)32(28,29)26-17-5-6-18-27(25-8-4-3-7-22(25)19-26)33(30,31)24-15-11-21(2)12-16-24/h3-16H,17-19H2,1-2H3/b6-5-
InChIKeyMEEPPDRRJFWXOF-WAYWQWQTSA-N
MW482.63 g/mol
LogP4.26
Rot. Bonds4

About (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine

(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine (PubChem CID 132608825) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine.

Molecular Properties

Compound Name(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
PubChem CID132608825
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC Name(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2)cc1
InChIInChI=1S/C25H26N2O4S2/c1-20-9-13-23(14-10-20)32(28,29)26-17-5-6-18-27(25-8-4-3-7-22(25)19-26)33(30,31)24-15-11-21(2)12-16-24/h3-16H,17-19H2,1-2H3/b6-5-
InChIKeyMEEPPDRRJFWXOF-WAYWQWQTSA-N
XLogP4.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.26
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

(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
(12Z)-15-methoxy-10-(4-methylphenyl)sulfonyl-2-phenyl-2,10-diazatricyclo[12.4.0.03,8]octadeca-1(14),3,5,7,12,15,17-heptaene
CID 177433467
(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
5-methyl-1-(4-methylphenyl)sulfonyl-6-phenyl-2H-pyridine
CID 102581556
(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine
CID 139356259
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
CID 102497360
3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
CID 15069694
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113

Frequently Asked Questions

What is the IUPAC name of (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine?
The IUPAC name of (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine (CID 132608825) is (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine.
What is the SMILES notation for (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine?
The canonical SMILES for (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine is Cc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2)cc1.
What is the InChIKey of (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine?
The InChIKey is MEEPPDRRJFWXOF-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-20-9-13-23(14-10-20)32(28,29)26-17-5-6-18-27(25-8-4-3-7-22(25)19-26)33(30,31)24-15-11-21(2)12-16-24/h3-16H,17-19H2,1-2H3/b6-5-.
What are the key properties of (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine?
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine has a molecular weight of 482.63 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine is sourced from PubChem (CID 132608825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).