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

C19H26N2O7S2 — CID 4654944

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O7S2/c1-20(16-8-11-29(24,25)14-16)18(22)13-28-19(23)15-6-5-7-17(12-15)30(26,27)21-9-3-2-4-10-21/h5-7,12,16H,2-4,8-11,13-14H2,1H3
InChIKeyHTIMWBHOKJWYPK-UHFFFAOYSA-N
MW458.56 g/mol
LogP0.66
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 4654944) has the molecular formula C19H26N2O7S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID4654944
Molecular FormulaC19H26N2O7S2
Molecular Weight458.56 g/mol
Exact Mass458.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O7S2/c1-20(16-8-11-29(24,25)14-16)18(22)13-28-19(23)15-6-5-7-17(12-15)30(26,27)21-9-3-2-4-10-21/h5-7,12,16H,2-4,8-11,13-14H2,1H3
InChIKeyHTIMWBHOKJWYPK-UHFFFAOYSA-N
XLogP0.66
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 3930682
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 4071992
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4663385
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2363938
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2417547
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2417632
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478441
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2587685

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 4654944) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HTIMWBHOKJWYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7S2/c1-20(16-8-11-29(24,25)14-16)18(22)13-28-19(23)15-6-5-7-17(12-15)30(26,27)21-9-3-2-4-10-21/h5-7,12,16H,2-4,8-11,13-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 458.56 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4654944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).