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

C30H37ClFN3O4S2 — CID 127027888

IUPAC9-benzyl-1-(4-fluorophenyl)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(F)cc2)C1.Cl
InChIInChI=1S/C30H36FN3O4S2.ClH/c1-25-10-14-29(15-11-25)39(35,36)33-20-6-18-32(24-27-8-4-3-5-9-27)19-7-21-34(23-26(2)22-33)40(37,38)30-16-12-28(31)13-17-30;/h3-5,8-17H,2,6-7,18-24H2,1H3;1H
InChIKeyONLZZYGTTNGURQ-UHFFFAOYSA-N
MW622.23 g/mol
LogP5.09
Rot. Bonds6

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

9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 127027888) has the molecular formula C30H37ClFN3O4S2 and a molecular weight of 622.23 g/mol. Its IUPAC name is 9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
PubChem CID127027888
Molecular FormulaC30H37ClFN3O4S2
Molecular Weight622.23 g/mol
Exact Mass621.19
IUPAC Name9-benzyl-1-(4-fluorophenyl)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(F)cc2)C1.Cl
InChIInChI=1S/C30H36FN3O4S2.ClH/c1-25-10-14-29(15-11-25)39(35,36)33-20-6-18-32(24-27-8-4-3-5-9-27)19-7-21-34(23-26(2)22-33)40(37,38)30-16-12-28(31)13-17-30;/h3-5,8-17H,2,6-7,18-24H2,1H3;1H
InChIKeyONLZZYGTTNGURQ-UHFFFAOYSA-N
XLogP5.09
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.23
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The IUPAC name of 9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (CID 127027888) is 9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 9-benzyl-1-(4-fluorophenyl)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(F)cc2)C1.Cl.
What is the InChIKey of 9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is ONLZZYGTTNGURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S2.ClH/c1-25-10-14-29(15-11-25)39(35,36)33-20-6-18-32(24-27-8-4-3-5-9-27)19-7-21-34(23-26(2)22-33)40(37,38)30-16-12-28(31)13-17-30;/h3-5,8-17H,2,6-7,18-24H2,1H3;1H.
What are the key properties of 9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 622.23 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is sourced from PubChem (CID 127027888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).