[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C20H28N2O7S2 — CID 3956461

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O7S2/c1-15-6-7-16(12-18(15)31(27,28)22-9-4-3-5-10-22)20(24)29-13-19(23)21(2)17-8-11-30(25,26)14-17/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
InChIKeyTVBZWAUVCTZCPJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP0.97
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 3956461) has the molecular formula C20H28N2O7S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID3956461
Molecular FormulaC20H28N2O7S2
Molecular Weight472.59 g/mol
Exact Mass472.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O7S2/c1-15-6-7-16(12-18(15)31(27,28)22-9-4-3-5-10-22)20(24)29-13-19(23)21(2)17-8-11-30(25,26)14-17/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
InChIKeyTVBZWAUVCTZCPJ-UHFFFAOYSA-N
XLogP0.97
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 50.97
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] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 3956461) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is TVBZWAUVCTZCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7S2/c1-15-6-7-16(12-18(15)31(27,28)22-9-4-3-5-10-22)20(24)29-13-19(23)21(2)17-8-11-30(25,26)14-17/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 472.59 g/mol, XLogP of 0.97, 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] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3956461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).