13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene

C28H33N3O5S2 — CID 162646565

IUPAC13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C28H33N3O5S2/c1-21-5-9-27(10-6-21)37(32,33)30-15-13-24-17-26(36-4)18-25(29-24)14-16-31(20-23(3)19-30)38(34,35)28-11-7-22(2)8-12-28/h5-12,17-18H,3,13-16,19-20H2,1-2,4H3
InChIKeyFUEVOHOFSYMNRR-UHFFFAOYSA-N
MW555.72 g/mol
LogP3.74
Rot. Bonds5

About 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene

13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene (PubChem CID 162646565) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene.

Molecular Properties

Compound Name13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
PubChem CID162646565
Molecular FormulaC28H33N3O5S2
Molecular Weight555.72 g/mol
Exact Mass555.19
IUPAC Name13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C28H33N3O5S2/c1-21-5-9-27(10-6-21)37(32,33)30-15-13-24-17-26(36-4)18-25(29-24)14-16-31(20-23(3)19-30)38(34,35)28-11-7-22(2)8-12-28/h5-12,17-18H,3,13-16,19-20H2,1-2,4H3
InChIKeyFUEVOHOFSYMNRR-UHFFFAOYSA-N
XLogP3.74
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The IUPAC name of 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene (CID 162646565) is 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene.
What is the SMILES notation for 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The canonical SMILES for 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The InChIKey is FUEVOHOFSYMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S2/c1-21-5-9-27(10-6-21)37(32,33)30-15-13-24-17-26(36-4)18-25(29-24)14-16-31(20-23(3)19-30)38(34,35)28-11-7-22(2)8-12-28/h5-12,17-18H,3,13-16,19-20H2,1-2,4H3.
What are the key properties of 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene has a molecular weight of 555.72 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene is sourced from PubChem (CID 162646565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).