[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C19H25ClN2O7S2 — CID 4846506

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25ClN2O7S2/c1-21(16-8-11-30(25,26)13-16)18(23)12-29-19(24)14-6-9-22(10-7-14)31(27,28)17-4-2-15(20)3-5-17/h2-5,14,16H,6-13H2,1H3
InChIKeyLHZYUDQAIXCWID-UHFFFAOYSA-N
MW493.00 g/mol
LogP0.93
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4846506) has the molecular formula C19H25ClN2O7S2 and a molecular weight of 493.00 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4846506
Molecular FormulaC19H25ClN2O7S2
Molecular Weight493.00 g/mol
Exact Mass492.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25ClN2O7S2/c1-21(16-8-11-30(25,26)13-16)18(23)12-29-19(24)14-6-9-22(10-7-14)31(27,28)17-4-2-15(20)3-5-17/h2-5,14,16H,6-13H2,1H3
InChIKeyLHZYUDQAIXCWID-UHFFFAOYSA-N
XLogP0.93
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 4846506) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LHZYUDQAIXCWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O7S2/c1-21(16-8-11-30(25,26)13-16)18(23)12-29-19(24)14-6-9-22(10-7-14)31(27,28)17-4-2-15(20)3-5-17/h2-5,14,16H,6-13H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 493.00 g/mol, XLogP of 0.93, 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] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4846506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).