4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide

C22H30N2O3S — CID 10960419

IUPAC4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide
SMILESO=S1(=O)CCN(Cc2ccccc2)CCOCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N2O3S/c25-28(26)17-13-23(19-21-7-3-1-4-8-21)11-15-27-16-12-24(14-18-28)20-22-9-5-2-6-10-22/h1-10H,11-20H2
InChIKeyKWRYWAJAAKJQPY-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.44
Rot. Bonds4

About 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide

4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide (PubChem CID 10960419) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide.

Molecular Properties

Compound Name4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide
PubChem CID10960419
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide
SMILESO=S1(=O)CCN(Cc2ccccc2)CCOCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N2O3S/c25-28(26)17-13-23(19-21-7-3-1-4-8-21)11-15-27-16-12-24(14-18-28)20-22-9-5-2-6-10-22/h1-10H,11-20H2
InChIKeyKWRYWAJAAKJQPY-UHFFFAOYSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide?
The IUPAC name of 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide (CID 10960419) is 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide.
What is the SMILES notation for 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide?
The canonical SMILES for 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide is O=S1(=O)CCN(Cc2ccccc2)CCOCCN(Cc2ccccc2)CC1.
What is the InChIKey of 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide?
The InChIKey is KWRYWAJAAKJQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c25-28(26)17-13-23(19-21-7-3-1-4-8-21)11-15-27-16-12-24(14-18-28)20-22-9-5-2-6-10-22/h1-10H,11-20H2.
What are the key properties of 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide?
4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide has a molecular weight of 402.56 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dibenzyl-1-oxa-7λ6-thia-4,10-diazacyclododecane 7,7-dioxide is sourced from PubChem (CID 10960419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).