9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane

C31H39N3O6S2 — CID 11671693

IUPAC9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane
SMILESC=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C31H39N3O6S2/c1-26-23-33(41(35,36)30-15-11-28(39-2)12-16-30)21-7-19-32(25-27-9-5-4-6-10-27)20-8-22-34(24-26)42(37,38)31-17-13-29(40-3)14-18-31/h4-6,9-18H,1,7-8,19-25H2,2-3H3
InChIKeyIZDUKJVDLGBCAP-UHFFFAOYSA-N
MW613.80 g/mol
LogP4.24
Rot. Bonds8

About 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane

9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane (PubChem CID 11671693) has the molecular formula C31H39N3O6S2 and a molecular weight of 613.80 g/mol. Its IUPAC name is 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane
PubChem CID11671693
Molecular FormulaC31H39N3O6S2
Molecular Weight613.80 g/mol
Exact Mass613.23
IUPAC Name9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane
SMILESC=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C31H39N3O6S2/c1-26-23-33(41(35,36)30-15-11-28(39-2)12-16-30)21-7-19-32(25-27-9-5-4-6-10-27)20-8-22-34(24-26)42(37,38)31-17-13-29(40-3)14-18-31/h4-6,9-18H,1,7-8,19-25H2,2-3H3
InChIKeyIZDUKJVDLGBCAP-UHFFFAOYSA-N
XLogP4.24
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.80
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane?
The IUPAC name of 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane (CID 11671693) is 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane.
What is the SMILES notation for 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane?
The canonical SMILES for 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane is C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane?
The InChIKey is IZDUKJVDLGBCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S2/c1-26-23-33(41(35,36)30-15-11-28(39-2)12-16-30)21-7-19-32(25-27-9-5-4-6-10-27)20-8-22-34(24-26)42(37,38)31-17-13-29(40-3)14-18-31/h4-6,9-18H,1,7-8,19-25H2,2-3H3.
What are the key properties of 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane?
9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane has a molecular weight of 613.80 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane is sourced from PubChem (CID 11671693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).