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

C22H32N2O5S — CID 18208408

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCCC3C)CC2)cc1C
InChIInChI=1S/C22H32N2O5S/c1-16-7-8-20(14-17(16)2)30(27,28)23-12-9-19(10-13-23)22(26)29-15-21(25)24-11-5-4-6-18(24)3/h7-8,14,18-19H,4-6,9-13,15H2,1-3H3
InChIKeyDZORHUYXYGORGS-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.65
Rot. Bonds5

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

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 18208408) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID18208408
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCCC3C)CC2)cc1C
InChIInChI=1S/C22H32N2O5S/c1-16-7-8-20(14-17(16)2)30(27,28)23-12-9-19(10-13-23)22(26)29-15-21(25)24-11-5-4-6-18(24)3/h7-8,14,18-19H,4-6,9-13,15H2,1-3H3
InChIKeyDZORHUYXYGORGS-UHFFFAOYSA-N
XLogP2.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylpiperidin-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
methyl 1-[2-[(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoyl]oxyacetyl]piperidine-4-carboxylate
CID 16242666
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
[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-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 18208408) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCCC3C)CC2)cc1C.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is DZORHUYXYGORGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-16-7-8-20(14-17(16)2)30(27,28)23-12-9-19(10-13-23)22(26)29-15-21(25)24-11-5-4-6-18(24)3/h7-8,14,18-19H,4-6,9-13,15H2,1-3H3.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 436.57 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 18208408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).