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

C33H36ClN3O4S2 — CID 162649585

IUPAC6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(-c3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C33H35N3O4S2.ClH/c1-25-9-13-32(14-10-25)41(37,38)35-19-17-30-21-29(28-7-5-4-6-8-28)22-31(34-30)18-20-36(24-27(3)23-35)42(39,40)33-15-11-26(2)12-16-33;/h4-16,21-22H,3,17-20,23-24H2,1-2H3;1H
InChIKeyJDQVGEOUKHGYPV-UHFFFAOYSA-N
MW638.26 g/mol
LogP5.82
Rot. Bonds5

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

6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride (PubChem CID 162649585) has the molecular formula C33H36ClN3O4S2 and a molecular weight of 638.26 g/mol. Its IUPAC name is 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride.

Molecular Properties

Compound Name6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
PubChem CID162649585
Molecular FormulaC33H36ClN3O4S2
Molecular Weight638.26 g/mol
Exact Mass637.18
IUPAC Name6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(-c3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C33H35N3O4S2.ClH/c1-25-9-13-32(14-10-25)41(37,38)35-19-17-30-21-29(28-7-5-4-6-8-28)22-31(34-30)18-20-36(24-27(3)23-35)42(39,40)33-15-11-26(2)12-16-33;/h4-16,21-22H,3,17-20,23-24H2,1-2H3;1H
InChIKeyJDQVGEOUKHGYPV-UHFFFAOYSA-N
XLogP5.82
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.26
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The IUPAC name of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride (CID 162649585) is 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride.
What is the SMILES notation for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The canonical SMILES for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(-c3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl.
What is the InChIKey of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The InChIKey is JDQVGEOUKHGYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S2.ClH/c1-25-9-13-32(14-10-25)41(37,38)35-19-17-30-21-29(28-7-5-4-6-8-28)22-31(34-30)18-20-36(24-27(3)23-35)42(39,40)33-15-11-26(2)12-16-33;/h4-16,21-22H,3,17-20,23-24H2,1-2H3;1H.
What are the key properties of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride has a molecular weight of 638.26 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride is sourced from PubChem (CID 162649585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).