[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C21H23Cl2N3O5S — CID 2484340

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)CC2)cc1C
InChIInChI=1S/C21H23Cl2N3O5S/c1-13-3-4-17(9-14(13)2)32(29,30)26-7-5-15(6-8-26)21(28)31-12-19(27)25-20-18(23)10-16(22)11-24-20/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,24,25,27)
InChIKeyMILLXTBZSVUOMH-UHFFFAOYSA-N
MW500.40 g/mol
LogP3.59
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2484340) has the molecular formula C21H23Cl2N3O5S and a molecular weight of 500.40 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2484340
Molecular FormulaC21H23Cl2N3O5S
Molecular Weight500.40 g/mol
Exact Mass499.07
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)CC2)cc1C
InChIInChI=1S/C21H23Cl2N3O5S/c1-13-3-4-17(9-14(13)2)32(29,30)26-7-5-15(6-8-26)21(28)31-12-19(27)25-20-18(23)10-16(22)11-24-20/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,24,25,27)
InChIKeyMILLXTBZSVUOMH-UHFFFAOYSA-N
XLogP3.59
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41036130
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 46791211
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42902263
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24819668
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2478452
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2434079
3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 71953380
ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 822460
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 55362109
N-(6-amino-3-pyridinyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119515348
N-[4-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 33151117

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 2484340) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)CC2)cc1C.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is MILLXTBZSVUOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O5S/c1-13-3-4-17(9-14(13)2)32(29,30)26-7-5-15(6-8-26)21(28)31-12-19(27)25-20-18(23)10-16(22)11-24-20/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,24,25,27).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 500.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2484340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).