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

C20H28N2O8S2 — CID 3947537

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N2O8S2/c1-3-22(17-6-11-31(25,26)14-17)19(23)13-30-20(24)16-5-4-15(2)18(12-16)32(27,28)21-7-9-29-10-8-21/h4-5,12,17H,3,6-11,13-14H2,1-2H3
InChIKeyPKQCVCXHDYTCEX-UHFFFAOYSA-N
MW488.58 g/mol
LogP0.21
Rot. Bonds7

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

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3947537) has the molecular formula C20H28N2O8S2 and a molecular weight of 488.58 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3947537
Molecular FormulaC20H28N2O8S2
Molecular Weight488.58 g/mol
Exact Mass488.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N2O8S2/c1-3-22(17-6-11-31(25,26)14-17)19(23)13-30-20(24)16-5-4-15(2)18(12-16)32(27,28)21-7-9-29-10-8-21/h4-5,12,17H,3,6-11,13-14H2,1-2H3
InChIKeyPKQCVCXHDYTCEX-UHFFFAOYSA-N
XLogP0.21
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide
CID 55330320
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 25337775
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3397034
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316004
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42970393
[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]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628563
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 3947537) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PKQCVCXHDYTCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8S2/c1-3-22(17-6-11-31(25,26)14-17)19(23)13-30-20(24)16-5-4-15(2)18(12-16)32(27,28)21-7-9-29-10-8-21/h4-5,12,17H,3,6-11,13-14H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 488.58 g/mol, XLogP of 0.21, 7 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)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3947537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).