[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate

C24H34N2O6S2 — CID 3652853

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H34N2O6S2/c1-26(19-13-14-34(30,31)17-19)23(28)15-32-24(29)20-11-7-8-12-21(20)33-16-22(27)25-18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19H,2-6,9-10,13-17H2,1H3,(H,25,27)
InChIKeyBKADMGIUUPUXTE-UHFFFAOYSA-N
MW510.68 g/mol
LogP2.81
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 3652853) has the molecular formula C24H34N2O6S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID3652853
Molecular FormulaC24H34N2O6S2
Molecular Weight510.68 g/mol
Exact Mass510.19
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H34N2O6S2/c1-26(19-13-14-34(30,31)17-19)23(28)15-32-24(29)20-11-7-8-12-21(20)33-16-22(27)25-18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19H,2-6,9-10,13-17H2,1H3,(H,25,27)
InChIKeyBKADMGIUUPUXTE-UHFFFAOYSA-N
XLogP2.81
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
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CID 2363938
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 3650132
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 4654944
[2-Oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
CID 4667775
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 9110586
[(1-Cyanocyclohexyl)carbamoyl]methyl 2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoate
CID 16502279
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24816789
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24819784
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2092922
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3956461
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate (CID 3652853) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate is CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is BKADMGIUUPUXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6S2/c1-26(19-13-14-34(30,31)17-19)23(28)15-32-24(29)20-11-7-8-12-21(20)33-16-22(27)25-18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19H,2-6,9-10,13-17H2,1H3,(H,25,27).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 510.68 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 3652853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).