6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C32H36N4O4S2 — CID 15069689

IUPAC6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1
InChIInChI=1S/C32H36N4O4S2/c1-26-11-15-31(16-12-26)41(37,38)35-21-19-34(23-28-7-4-3-5-8-28)20-22-36(25-30-10-6-9-29(24-35)33-30)42(39,40)32-17-13-27(2)14-18-32/h3-18H,19-25H2,1-2H3
InChIKeyLOKOXQHXZMTKNK-UHFFFAOYSA-N
MW604.80 g/mol
LogP4.60
Rot. Bonds6

About 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 15069689) has the molecular formula C32H36N4O4S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

Compound Name6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
PubChem CID15069689
Molecular FormulaC32H36N4O4S2
Molecular Weight604.80 g/mol
Exact Mass604.22
IUPAC Name6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1
InChIInChI=1S/C32H36N4O4S2/c1-26-11-15-31(16-12-26)41(37,38)35-21-19-34(23-28-7-4-3-5-8-28)20-22-36(25-30-10-6-9-29(24-35)33-30)42(39,40)32-17-13-27(2)14-18-32/h3-18H,19-25H2,1-2H3
InChIKeyLOKOXQHXZMTKNK-UHFFFAOYSA-N
XLogP4.60
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.80
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The IUPAC name of 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 15069689) is 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.
What is the SMILES notation for 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The canonical SMILES for 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1.
What is the InChIKey of 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The InChIKey is LOKOXQHXZMTKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S2/c1-26-11-15-31(16-12-26)41(37,38)35-21-19-34(23-28-7-4-3-5-8-28)20-22-36(25-30-10-6-9-29(24-35)33-30)42(39,40)32-17-13-27(2)14-18-32/h3-18H,19-25H2,1-2H3.
What are the key properties of 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 604.80 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 15069689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).