[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C24H30N2O5S — CID 24981672

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C24H30N2O5S/c1-18-9-10-22(15-19(18)2)32(29,30)26-13-11-21(12-14-26)24(28)31-17-23(27)25(3)16-20-7-5-4-6-8-20/h4-10,15,21H,11-14,16-17H2,1-3H3
InChIKeyJYYSZRXPIBQVHF-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.91
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24981672) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24981672
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C24H30N2O5S/c1-18-9-10-22(15-19(18)2)32(29,30)26-13-11-21(12-14-26)24(28)31-17-23(27)25(3)16-20-7-5-4-6-8-20/h4-10,15,21H,11-14,16-17H2,1-3H3
InChIKeyJYYSZRXPIBQVHF-UHFFFAOYSA-N
XLogP2.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24981672) is [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)Cc3ccccc3)CC2)cc1C.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JYYSZRXPIBQVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-18-9-10-22(15-19(18)2)32(29,30)26-13-11-21(12-14-26)24(28)31-17-23(27)25(3)16-20-7-5-4-6-8-20/h4-10,15,21H,11-14,16-17H2,1-3H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24981672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).