[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C20H27ClN2O7S2 — CID 4663385

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27ClN2O7S2/c1-2-23(16-8-11-31(26,27)14-16)19(24)13-30-20(25)15-6-7-17(21)18(12-15)32(28,29)22-9-4-3-5-10-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3
InChIKeyNKALNJGJYCNIOW-UHFFFAOYSA-N
MW507.03 g/mol
LogP1.71
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 4663385) has the molecular formula C20H27ClN2O7S2 and a molecular weight of 507.03 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID4663385
Molecular FormulaC20H27ClN2O7S2
Molecular Weight507.03 g/mol
Exact Mass506.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27ClN2O7S2/c1-2-23(16-8-11-31(26,27)14-16)19(24)13-30-20(25)15-6-7-17(21)18(12-15)32(28,29)22-9-4-3-5-10-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3
InChIKeyNKALNJGJYCNIOW-UHFFFAOYSA-N
XLogP1.71
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 51.71
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)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 4663385) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is CCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is NKALNJGJYCNIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O7S2/c1-2-23(16-8-11-31(26,27)14-16)19(24)13-30-20(25)15-6-7-17(21)18(12-15)32(28,29)22-9-4-3-5-10-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 507.03 g/mol, XLogP of 1.71, 7 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)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4663385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).