[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C22H31N3O8S2 — CID 4832077

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H31N3O8S2/c26-21(23-17-6-13-34(28,29)16-17)15-33-22(27)19-14-18(35(30,31)25-7-2-1-3-8-25)4-5-20(19)24-9-11-32-12-10-24/h4-5,14,17H,1-3,6-13,15-16H2,(H,23,26)
InChIKeyXJURSOFSVPCIQA-UHFFFAOYSA-N
MW529.64 g/mol
LogP0.16
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 4832077) has the molecular formula C22H31N3O8S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID4832077
Molecular FormulaC22H31N3O8S2
Molecular Weight529.64 g/mol
Exact Mass529.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H31N3O8S2/c26-21(23-17-6-13-34(28,29)16-17)15-33-22(27)19-14-18(35(30,31)25-7-2-1-3-8-25)4-5-20(19)24-9-11-32-12-10-24/h4-5,14,17H,1-3,6-13,15-16H2,(H,23,26)
InChIKeyXJURSOFSVPCIQA-UHFFFAOYSA-N
XLogP0.16
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 16287066
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CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 2386323
Ethyl 2-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 2392189
Methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 2997530
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 2997824
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
[2-(2-Methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 2998561
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3477046
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3947072
2-(4-Morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] ester
CID 4034696

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 4832077) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is XJURSOFSVPCIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O8S2/c26-21(23-17-6-13-34(28,29)16-17)15-33-22(27)19-14-18(35(30,31)25-7-2-1-3-8-25)4-5-20(19)24-9-11-32-12-10-24/h4-5,14,17H,1-3,6-13,15-16H2,(H,23,26).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 529.64 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4832077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).