methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate

C23H32N2O7S — CID 24979195

IUPACmethyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1
InChIInChI=1S/C23H32N2O7S/c1-16-4-5-20(14-17(16)2)33(29,30)25-12-8-19(9-13-25)23(28)32-15-21(26)24-10-6-18(7-11-24)22(27)31-3/h4-5,14,18-19H,6-13,15H2,1-3H3
InChIKeyCWRDSDSDHQAPDD-UHFFFAOYSA-N
MW480.58 g/mol
LogP1.66
Rot. Bonds6

About methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 24979195) has the molecular formula C23H32N2O7S and a molecular weight of 480.58 g/mol. Its IUPAC name is methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID24979195
Molecular FormulaC23H32N2O7S
Molecular Weight480.58 g/mol
Exact Mass480.19
IUPAC Namemethyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1
InChIInChI=1S/C23H32N2O7S/c1-16-4-5-20(14-17(16)2)33(29,30)25-12-8-19(9-13-25)23(28)32-15-21(26)24-10-6-18(7-11-24)22(27)31-3/h4-5,14,18-19H,6-13,15H2,1-3H3
InChIKeyCWRDSDSDHQAPDD-UHFFFAOYSA-N
XLogP1.66
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate (CID 24979195) is methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1.
What is the InChIKey of methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is CWRDSDSDHQAPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O7S/c1-16-4-5-20(14-17(16)2)33(29,30)25-12-8-19(9-13-25)23(28)32-15-21(26)24-10-6-18(7-11-24)22(27)31-3/h4-5,14,18-19H,6-13,15H2,1-3H3.
What are the key properties of methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 24979195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).