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

C32H42ClN3O6S2 — CID 127029120

IUPAC9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1.Cl
InChIInChI=1S/C32H41N3O6S2.ClH/c1-26-12-14-29(15-13-26)42(36,37)34-20-8-18-33(25-28-10-6-5-7-11-28)19-9-21-35(24-27(2)23-34)43(38,39)30-16-17-31(40-3)32(22-30)41-4;/h5-7,10-17,22H,2,8-9,18-21,23-25H2,1,3-4H3;1H
InChIKeyHAABVKLIUXMXEJ-UHFFFAOYSA-N
MW664.29 g/mol
LogP4.97
Rot. Bonds8

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

9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 127029120) has the molecular formula C32H42ClN3O6S2 and a molecular weight of 664.29 g/mol. Its IUPAC name is 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
PubChem CID127029120
Molecular FormulaC32H42ClN3O6S2
Molecular Weight664.29 g/mol
Exact Mass663.22
IUPAC Name9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1.Cl
InChIInChI=1S/C32H41N3O6S2.ClH/c1-26-12-14-29(15-13-26)42(36,37)34-20-8-18-33(25-28-10-6-5-7-11-28)19-9-21-35(24-27(2)23-34)43(38,39)30-16-17-31(40-3)32(22-30)41-4;/h5-7,10-17,22H,2,8-9,18-21,23-25H2,1,3-4H3;1H
InChIKeyHAABVKLIUXMXEJ-UHFFFAOYSA-N
XLogP4.97
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.29
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;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 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The IUPAC name of 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (CID 127029120) is 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1.Cl.
What is the InChIKey of 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is HAABVKLIUXMXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S2.ClH/c1-26-12-14-29(15-13-26)42(36,37)34-20-8-18-33(25-28-10-6-5-7-11-28)19-9-21-35(24-27(2)23-34)43(38,39)30-16-17-31(40-3)32(22-30)41-4;/h5-7,10-17,22H,2,8-9,18-21,23-25H2,1,3-4H3;1H.
What are the key properties of 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 664.29 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is sourced from PubChem (CID 127029120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).