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

C31H40ClN3O4S3 — CID 127027896

IUPAC9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(SC)cc2)C1.Cl
InChIInChI=1S/C31H39N3O4S3.ClH/c1-26-11-15-30(16-12-26)40(35,36)33-21-7-19-32(25-28-9-5-4-6-10-28)20-8-22-34(24-27(2)23-33)41(37,38)31-17-13-29(39-3)14-18-31;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H
InChIKeyOMZJVYYLDMFIKM-UHFFFAOYSA-N
MW650.33 g/mol
LogP5.67
Rot. Bonds7

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

9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 127027896) has the molecular formula C31H40ClN3O4S3 and a molecular weight of 650.33 g/mol. Its IUPAC name is 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
PubChem CID127027896
Molecular FormulaC31H40ClN3O4S3
Molecular Weight650.33 g/mol
Exact Mass649.19
IUPAC Name9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(SC)cc2)C1.Cl
InChIInChI=1S/C31H39N3O4S3.ClH/c1-26-11-15-30(16-12-26)40(35,36)33-21-7-19-32(25-28-9-5-4-6-10-28)20-8-22-34(24-27(2)23-33)41(37,38)31-17-13-29(39-3)14-18-31;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H
InChIKeyOMZJVYYLDMFIKM-UHFFFAOYSA-N
XLogP5.67
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.33
LogP ≤ 55.67
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 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The IUPAC name of 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (CID 127027896) is 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(SC)cc2)C1.Cl.
What is the InChIKey of 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is OMZJVYYLDMFIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S3.ClH/c1-26-11-15-30(16-12-26)40(35,36)33-21-7-19-32(25-28-9-5-4-6-10-28)20-8-22-34(24-27(2)23-33)41(37,38)31-17-13-29(39-3)14-18-31;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H.
What are the key properties of 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 650.33 g/mol, XLogP of 5.67, 7 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-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is sourced from PubChem (CID 127027896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).