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

C28H34ClN3O5S2 — CID 162646564

IUPAC13-methoxy-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(OC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C28H33N3O5S2.ClH/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;1H
InChIKeyZCXWTLWQAVJEAL-UHFFFAOYSA-N
MW592.18 g/mol
LogP4.17
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;hydrochloride

13-methoxy-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 162646564) has the molecular formula C28H34ClN3O5S2 and a molecular weight of 592.18 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;hydrochloride.

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;hydrochloride
PubChem CID162646564
Molecular FormulaC28H34ClN3O5S2
Molecular Weight592.18 g/mol
Exact Mass591.16
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;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C28H33N3O5S2.ClH/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;1H
InChIKeyZCXWTLWQAVJEAL-UHFFFAOYSA-N
XLogP4.17
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.18
LogP ≤ 54.17
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;hydrochloride?
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;hydrochloride (CID 162646564) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl.
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;hydrochloride?
The InChIKey is ZCXWTLWQAVJEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S2.ClH/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;1H.
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;hydrochloride?
13-methoxy-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 592.18 g/mol, XLogP of 4.17, 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;hydrochloride is sourced from PubChem (CID 162646564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).