1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane

C31H39N3O6S3 — CID 140984157

IUPAC1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
SMILESC=C1CN(S(=O)(=O)Cc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C31H39N3O6S3/c1-28-23-33(42(37,38)26-30-15-7-3-8-16-30)21-11-19-32(41(35,36)25-29-13-5-2-6-14-29)20-12-22-34(24-28)43(39,40)27-31-17-9-4-10-18-31/h2-10,13-18H,1,11-12,19-27H2
InChIKeySTLYKEZIPGZZFY-UHFFFAOYSA-N
MW645.87 g/mol
LogP3.83
Rot. Bonds9

About 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane

1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane (PubChem CID 140984157) has the molecular formula C31H39N3O6S3 and a molecular weight of 645.87 g/mol. Its IUPAC name is 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
PubChem CID140984157
Molecular FormulaC31H39N3O6S3
Molecular Weight645.87 g/mol
Exact Mass645.20
IUPAC Name1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
SMILESC=C1CN(S(=O)(=O)Cc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C31H39N3O6S3/c1-28-23-33(42(37,38)26-30-15-7-3-8-16-30)21-11-19-32(41(35,36)25-29-13-5-2-6-14-29)20-12-22-34(24-28)43(39,40)27-31-17-9-4-10-18-31/h2-10,13-18H,1,11-12,19-27H2
InChIKeySTLYKEZIPGZZFY-UHFFFAOYSA-N
XLogP3.83
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.87
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
CID 140984161
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
CID 158216956
(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol
CID 72887102
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-benzylsulfonyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine
CID 7026506

Frequently Asked Questions

What is the IUPAC name of 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane?
The IUPAC name of 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane (CID 140984157) is 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane.
What is the SMILES notation for 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane?
The canonical SMILES for 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane is C=C1CN(S(=O)(=O)Cc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane?
The InChIKey is STLYKEZIPGZZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S3/c1-28-23-33(42(37,38)26-30-15-7-3-8-16-30)21-11-19-32(41(35,36)25-29-13-5-2-6-14-29)20-12-22-34(24-28)43(39,40)27-31-17-9-4-10-18-31/h2-10,13-18H,1,11-12,19-27H2.
What are the key properties of 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane?
1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane has a molecular weight of 645.87 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane is sourced from PubChem (CID 140984157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).