9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride

C33H40ClN3O5S2 — CID 127029447

IUPAC9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC#CCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CCCN(S(=O)(=O)c3ccc(C)cc3)CC(=C)C2)cc1.Cl
InChIInChI=1S/C33H39N3O5S2.ClH/c1-4-24-41-31-14-18-33(19-15-31)43(39,40)36-23-9-21-34(27-30-10-6-5-7-11-30)20-8-22-35(25-29(3)26-36)42(37,38)32-16-12-28(2)13-17-32;/h1,5-7,10-19H,3,8-9,20-27H2,2H3;1H
InChIKeyVAKQSUZCJQXSPA-UHFFFAOYSA-N
MW658.29 g/mol
LogP4.96
Rot. Bonds8

About 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride

9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 127029447) has the molecular formula C33H40ClN3O5S2 and a molecular weight of 658.29 g/mol. Its IUPAC name is 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
PubChem CID127029447
Molecular FormulaC33H40ClN3O5S2
Molecular Weight658.29 g/mol
Exact Mass657.21
IUPAC Name9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC#CCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CCCN(S(=O)(=O)c3ccc(C)cc3)CC(=C)C2)cc1.Cl
InChIInChI=1S/C33H39N3O5S2.ClH/c1-4-24-41-31-14-18-33(19-15-31)43(39,40)36-23-9-21-34(27-30-10-6-5-7-11-30)20-8-22-35(25-29(3)26-36)42(37,38)32-16-12-28(2)13-17-32;/h1,5-7,10-19H,3,8-9,20-27H2,2H3;1H
InChIKeyVAKQSUZCJQXSPA-UHFFFAOYSA-N
XLogP4.96
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.29
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The IUPAC name of 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (CID 127029447) is 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is C#CCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CCCN(S(=O)(=O)c3ccc(C)cc3)CC(=C)C2)cc1.Cl.
What is the InChIKey of 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is VAKQSUZCJQXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5S2.ClH/c1-4-24-41-31-14-18-33(19-15-31)43(39,40)36-23-9-21-34(27-30-10-6-5-7-11-30)20-8-22-35(25-29(3)26-36)42(37,38)32-16-12-28(2)13-17-32;/h1,5-7,10-19H,3,8-9,20-27H2,2H3;1H.
What are the key properties of 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 658.29 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-prop-2-ynoxyphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is sourced from PubChem (CID 127029447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).