[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

C18H24N2O8S2 — CID 42970393

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O8S2/c1-19(15-6-11-29(23,24)13-15)17(21)12-28-18(22)14-2-4-16(5-3-14)30(25,26)20-7-9-27-10-8-20/h2-5,15H,6-13H2,1H3
InChIKeyDUYANUZFZOBHQU-UHFFFAOYSA-N
MW460.53 g/mol
LogP-0.49
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 42970393) has the molecular formula C18H24N2O8S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID42970393
Molecular FormulaC18H24N2O8S2
Molecular Weight460.53 g/mol
Exact Mass460.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O8S2/c1-19(15-6-11-29(23,24)13-15)17(21)12-28-18(22)14-2-4-16(5-3-14)30(25,26)20-7-9-27-10-8-20/h2-5,15H,6-13H2,1H3
InChIKeyDUYANUZFZOBHQU-UHFFFAOYSA-N
XLogP-0.49
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 5042626
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 41165925
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 25337775
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3947537
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 98412131
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985835
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314034
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527524

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (CID 42970393) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DUYANUZFZOBHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8S2/c1-19(15-6-11-29(23,24)13-15)17(21)12-28-18(22)14-2-4-16(5-3-14)30(25,26)20-7-9-27-10-8-20/h2-5,15H,6-13H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 460.53 g/mol, XLogP of -0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42970393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).