[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C22H32N2O7S2 — CID 24688080

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H32N2O7S2/c1-4-24(19-9-12-32(27,28)15-19)21(25)14-31-22(26)18-7-10-23(11-8-18)33(29,30)20-6-5-16(2)17(3)13-20/h5-6,13,18-19H,4,7-12,14-15H2,1-3H3
InChIKeyCOFSQNFVGPKJDG-UHFFFAOYSA-N
MW500.64 g/mol
LogP1.28
Rot. Bonds7

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

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24688080) has the molecular formula C22H32N2O7S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24688080
Molecular FormulaC22H32N2O7S2
Molecular Weight500.64 g/mol
Exact Mass500.17
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H32N2O7S2/c1-4-24(19-9-12-32(27,28)15-19)21(25)14-31-22(26)18-7-10-23(11-8-18)33(29,30)20-6-5-16(2)17(3)13-20/h5-6,13,18-19H,4,7-12,14-15H2,1-3H3
InChIKeyCOFSQNFVGPKJDG-UHFFFAOYSA-N
XLogP1.28
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 51.28
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] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24688080) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is COFSQNFVGPKJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7S2/c1-4-24(19-9-12-32(27,28)15-19)21(25)14-31-22(26)18-7-10-23(11-8-18)33(29,30)20-6-5-16(2)17(3)13-20/h5-6,13,18-19H,4,7-12,14-15H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 1.28, 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] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24688080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).