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

C34H38ClN3O5S2 — CID 162647994

IUPAC6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCc3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C34H37N3O5S2.ClH/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34;/h4-16,21-22H,3,17-20,23-25H2,1-2H3;1H
InChIKeyNCBDJOWVISBJPG-UHFFFAOYSA-N
MW668.28 g/mol
LogP5.74
Rot. Bonds7

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

6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride (PubChem CID 162647994) has the molecular formula C34H38ClN3O5S2 and a molecular weight of 668.28 g/mol. Its IUPAC name is 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-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-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
PubChem CID162647994
Molecular FormulaC34H38ClN3O5S2
Molecular Weight668.28 g/mol
Exact Mass667.19
IUPAC Name6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCc3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C34H37N3O5S2.ClH/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34;/h4-16,21-22H,3,17-20,23-25H2,1-2H3;1H
InChIKeyNCBDJOWVISBJPG-UHFFFAOYSA-N
XLogP5.74
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.28
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-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 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-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-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride (CID 162647994) is 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-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(OCc3ccccc3)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-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The InChIKey is NCBDJOWVISBJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5S2.ClH/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34;/h4-16,21-22H,3,17-20,23-25H2,1-2H3;1H.
What are the key properties of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride has a molecular weight of 668.28 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride is sourced from PubChem (CID 162647994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).