4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione

C24H32N4O4S — CID 11113478

IUPAC4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione
SMILESO=C1NCCN(Cc2ccccc2)CCS(=O)(=O)CCN(Cc2ccccc2)CCNC1=O
InChIInChI=1S/C24H32N4O4S/c29-23-24(30)26-12-14-28(20-22-9-5-2-6-10-22)16-18-33(31,32)17-15-27(13-11-25-23)19-21-7-3-1-4-8-21/h1-10H,11-20H2,(H,25,29)(H,26,30)
InChIKeyFFCUUADGWWUKDD-UHFFFAOYSA-N
MW472.61 g/mol
LogP0.65
Rot. Bonds4

About 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione

4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione (PubChem CID 11113478) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione.

Molecular Properties

Compound Name4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione
PubChem CID11113478
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione
SMILESO=C1NCCN(Cc2ccccc2)CCS(=O)(=O)CCN(Cc2ccccc2)CCNC1=O
InChIInChI=1S/C24H32N4O4S/c29-23-24(30)26-12-14-28(20-22-9-5-2-6-10-22)16-18-33(31,32)17-15-27(13-11-25-23)19-21-7-3-1-4-8-21/h1-10H,11-20H2,(H,25,29)(H,26,30)
InChIKeyFFCUUADGWWUKDD-UHFFFAOYSA-N
XLogP0.65
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione
CID 10929024
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875
1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
CID 91058737
bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane
CID 158163662
10-benzyl-1,4-dioxa-7,10,13-triazacyclopentadecane-6,14-dione
CID 10088312
azane;1-benzylpiperazine
CID 174866973
4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2738459
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione
CID 11518621
4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboxylic acid
CID 63883208
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895054

Frequently Asked Questions

What is the IUPAC name of 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione?
The IUPAC name of 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione (CID 11113478) is 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione.
What is the SMILES notation for 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione?
The canonical SMILES for 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione is O=C1NCCN(Cc2ccccc2)CCS(=O)(=O)CCN(Cc2ccccc2)CCNC1=O.
What is the InChIKey of 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione?
The InChIKey is FFCUUADGWWUKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c29-23-24(30)26-12-14-28(20-22-9-5-2-6-10-22)16-18-33(31,32)17-15-27(13-11-25-23)19-21-7-3-1-4-8-21/h1-10H,11-20H2,(H,25,29)(H,26,30).
What are the key properties of 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione?
4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione has a molecular weight of 472.61 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione is sourced from PubChem (CID 11113478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).