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

C27H31N3O5S2 — CID 162650908

IUPAC6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(=O)cc([nH]2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H31N3O5S2/c1-20-4-8-26(9-5-20)36(32,33)29-14-12-23-16-25(31)17-24(28-23)13-15-30(19-22(3)18-29)37(34,35)27-10-6-21(2)7-11-27/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,28,31)
InChIKeyNSQDRURSIHKSNG-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.03
Rot. Bonds4

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

6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one (PubChem CID 162650908) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one.

Molecular Properties

Compound Name6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one
PubChem CID162650908
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC Name6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(=O)cc([nH]2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H31N3O5S2/c1-20-4-8-26(9-5-20)36(32,33)29-14-12-23-16-25(31)17-24(28-23)13-15-30(19-22(3)18-29)37(34,35)27-10-6-21(2)7-11-27/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,28,31)
InChIKeyNSQDRURSIHKSNG-UHFFFAOYSA-N
XLogP3.03
TPSA107.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one?
The IUPAC name of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one (CID 162650908) is 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one.
What is the SMILES notation for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one?
The canonical SMILES for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(=O)cc([nH]2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one?
The InChIKey is NSQDRURSIHKSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-20-4-8-26(9-5-20)36(32,33)29-14-12-23-16-25(31)17-24(28-23)13-15-30(19-22(3)18-29)37(34,35)27-10-6-21(2)7-11-27/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,28,31).
What are the key properties of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one?
6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one has a molecular weight of 541.70 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 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-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11-dien-13-one is sourced from PubChem (CID 162650908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).