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

C21H30N2O7S2 — CID 24981797

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1C
InChIInChI=1S/C21H30N2O7S2/c1-15-4-5-19(12-16(15)2)32(28,29)23-9-6-17(7-10-23)21(25)30-13-20(24)22(3)18-8-11-31(26,27)14-18/h4-5,12,17-18H,6-11,13-14H2,1-3H3
InChIKeyFWNIKNXFNDAMKN-UHFFFAOYSA-N
MW486.61 g/mol
LogP0.89
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24981797) has the molecular formula C21H30N2O7S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24981797
Molecular FormulaC21H30N2O7S2
Molecular Weight486.61 g/mol
Exact Mass486.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1C
InChIInChI=1S/C21H30N2O7S2/c1-15-4-5-19(12-16(15)2)32(28,29)23-9-6-17(7-10-23)21(25)30-13-20(24)22(3)18-8-11-31(26,27)14-18/h4-5,12,17-18H,6-11,13-14H2,1-3H3
InChIKeyFWNIKNXFNDAMKN-UHFFFAOYSA-N
XLogP0.89
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 50.89
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-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24981797) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1C.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FWNIKNXFNDAMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7S2/c1-15-4-5-19(12-16(15)2)32(28,29)23-9-6-17(7-10-23)21(25)30-13-20(24)22(3)18-8-11-31(26,27)14-18/h4-5,12,17-18H,6-11,13-14H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 0.89, 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-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24981797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).