[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C23H34N2O5S — CID 24980178

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(C)CC(C)C3)CC2)cc1C
InChIInChI=1S/C23H34N2O5S/c1-16-11-17(2)14-24(13-16)22(26)15-30-23(27)20-7-9-25(10-8-20)31(28,29)21-6-5-18(3)19(4)12-21/h5-6,12,16-17,20H,7-11,13-15H2,1-4H3
InChIKeyNDEIDCIQKWCKNJ-UHFFFAOYSA-N
MW450.60 g/mol
LogP2.75
Rot. Bonds5

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24980178) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24980178
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(C)CC(C)C3)CC2)cc1C
InChIInChI=1S/C23H34N2O5S/c1-16-11-17(2)14-24(13-16)22(26)15-30-23(27)20-7-9-25(10-8-20)31(28,29)21-6-5-18(3)19(4)12-21/h5-6,12,16-17,20H,7-11,13-15H2,1-4H3
InChIKeyNDEIDCIQKWCKNJ-UHFFFAOYSA-N
XLogP2.75
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 5845050
Ethyl 1-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4143472
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24686724
[1-(Benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24687337
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24979514
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 25162207
Ethyl 1-[(3,4-dimethylphenyl)sulfonyl]piperidine-4-carboxylate
CID 1090993
1-(3,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 24816722
Ethyl 1-{[1-(2-naphthylsulfonyl)-4-piperidinyl]carbonyl}-4-piperidinecarboxylate
CID 2989238
[1-(Carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 3990865
Ethyl 1-{[2-methyl-5-(piperidin-1-ylsulfonyl)phenyl]carbonyl}piperidine-4-carboxylate
CID 4151785
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 5154592

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24980178) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(C)CC(C)C3)CC2)cc1C.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NDEIDCIQKWCKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-16-11-17(2)14-24(13-16)22(26)15-30-23(27)20-7-9-25(10-8-20)31(28,29)21-6-5-18(3)19(4)12-21/h5-6,12,16-17,20H,7-11,13-15H2,1-4H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24980178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).