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

C18H23ClN2O7S2 — CID 3930682

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN2O7S2/c19-16-5-4-14(30(26,27)21-7-2-1-3-8-21)10-15(16)18(23)28-11-17(22)20-13-6-9-29(24,25)12-13/h4-5,10,13H,1-3,6-9,11-12H2,(H,20,22)
InChIKeyDYGRHDCWNNBZPY-UHFFFAOYSA-N
MW478.98 g/mol
LogP0.97
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 3930682) has the molecular formula C18H23ClN2O7S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID3930682
Molecular FormulaC18H23ClN2O7S2
Molecular Weight478.98 g/mol
Exact Mass478.06
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN2O7S2/c19-16-5-4-14(30(26,27)21-7-2-1-3-8-21)10-15(16)18(23)28-11-17(22)20-13-6-9-29(24,25)12-13/h4-5,10,13H,1-3,6-9,11-12H2,(H,20,22)
InChIKeyDYGRHDCWNNBZPY-UHFFFAOYSA-N
XLogP0.97
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4663385
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2449368
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514244
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4370508
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 4654944
[2-(Cyclopropylamino)-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4681219
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 7044391
[2-(Cyclohexylmethylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 16233012
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 3981250
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 5194694

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 3930682) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is DYGRHDCWNNBZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O7S2/c19-16-5-4-14(30(26,27)21-7-2-1-3-8-21)10-15(16)18(23)28-11-17(22)20-13-6-9-29(24,25)12-13/h4-5,10,13H,1-3,6-9,11-12H2,(H,20,22).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 478.98 g/mol, XLogP of 0.97, 6 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)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3930682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).