[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C19H26N2O8S2 — CID 41165925

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O8S2/c1-14-3-4-16(31(26,27)21-6-8-28-9-7-21)11-17(14)19(23)29-12-18(22)20(2)15-5-10-30(24,25)13-15/h3-4,11,15H,5-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyDIJJWESHQRFUEL-OAHLLOKOSA-N
MW474.56 g/mol
LogP-0.18
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 41165925) has the molecular formula C19H26N2O8S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID41165925
Molecular FormulaC19H26N2O8S2
Molecular Weight474.56 g/mol
Exact Mass474.11
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O8S2/c1-14-3-4-16(31(26,27)21-6-8-28-9-7-21)11-17(14)19(23)29-12-18(22)20(2)15-5-10-30(24,25)13-15/h3-4,11,15H,5-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyDIJJWESHQRFUEL-OAHLLOKOSA-N
XLogP-0.18
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 5042626
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42970393
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 25337775
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 98412131
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3947537
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2123086
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7825329
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 8761995
N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 55483224
N,2-dimethyl-N-(4-methylcyclohexyl)-5-morpholin-4-ylsulfonylbenzamide
CID 32915727

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 41165925) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DIJJWESHQRFUEL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N2O8S2/c1-14-3-4-16(31(26,27)21-6-8-28-9-7-21)11-17(14)19(23)29-12-18(22)20(2)15-5-10-30(24,25)13-15/h3-4,11,15H,5-10,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 474.56 g/mol, XLogP of -0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 41165925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).