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

C24H36N2O7S2 — CID 24688081

IUPAC[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCC(C)N(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H36N2O7S2/c1-5-19(4)26(21-10-13-34(29,30)16-21)23(27)15-33-24(28)20-8-11-25(12-9-20)35(31,32)22-7-6-17(2)18(3)14-22/h6-7,14,19-21H,5,8-13,15-16H2,1-4H3
InChIKeyJMBOKOCQFJPQRB-UHFFFAOYSA-N
MW528.69 g/mol
LogP2.06
Rot. Bonds8

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

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24688081) has the molecular formula C24H36N2O7S2 and a molecular weight of 528.69 g/mol. Its IUPAC name is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24688081
Molecular FormulaC24H36N2O7S2
Molecular Weight528.69 g/mol
Exact Mass528.20
IUPAC Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCC(C)N(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H36N2O7S2/c1-5-19(4)26(21-10-13-34(29,30)16-21)23(27)15-33-24(28)20-8-11-25(12-9-20)35(31,32)22-7-6-17(2)18(3)14-22/h6-7,14,19-21H,5,8-13,15-16H2,1-4H3
InChIKeyJMBOKOCQFJPQRB-UHFFFAOYSA-N
XLogP2.06
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24688081) is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is CCC(C)N(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JMBOKOCQFJPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O7S2/c1-5-19(4)26(21-10-13-34(29,30)16-21)23(27)15-33-24(28)20-8-11-25(12-9-20)35(31,32)22-7-6-17(2)18(3)14-22/h6-7,14,19-21H,5,8-13,15-16H2,1-4H3.
What are the key properties of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 528.69 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24688081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).