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

C29H36ClN3O5S2 — CID 162665012

IUPAC13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C29H35N3O5S2.ClH/c1-5-37-27-18-25-14-16-31(38(33,34)28-10-6-22(2)7-11-28)20-24(4)21-32(17-15-26(19-27)30-25)39(35,36)29-12-8-23(3)9-13-29;/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3;1H
InChIKeyWFBTZGCKJZZDQM-UHFFFAOYSA-N
MW606.21 g/mol
LogP4.56
Rot. Bonds6

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

13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride (PubChem CID 162665012) has the molecular formula C29H36ClN3O5S2 and a molecular weight of 606.21 g/mol. Its IUPAC name is 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride.

Molecular Properties

Compound Name13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
PubChem CID162665012
Molecular FormulaC29H36ClN3O5S2
Molecular Weight606.21 g/mol
Exact Mass605.18
IUPAC Name13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C29H35N3O5S2.ClH/c1-5-37-27-18-25-14-16-31(38(33,34)28-10-6-22(2)7-11-28)20-24(4)21-32(17-15-26(19-27)30-25)39(35,36)29-12-8-23(3)9-13-29;/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3;1H
InChIKeyWFBTZGCKJZZDQM-UHFFFAOYSA-N
XLogP4.56
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.21
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride 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 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The IUPAC name of 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride (CID 162665012) is 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride.
What is the SMILES notation for 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The canonical SMILES for 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-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(OCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl.
What is the InChIKey of 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The InChIKey is WFBTZGCKJZZDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S2.ClH/c1-5-37-27-18-25-14-16-31(38(33,34)28-10-6-22(2)7-11-28)20-24(4)21-32(17-15-26(19-27)30-25)39(35,36)29-12-8-23(3)9-13-29;/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3;1H.
What are the key properties of 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride has a molecular weight of 606.21 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride is sourced from PubChem (CID 162665012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).