[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C22H25Cl2N3O5S — CID 2112493

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1Cl
InChIInChI=1S/C22H25Cl2N3O5S/c1-13-8-14(2)11-27(10-13)33(30,31)17-6-4-16(5-7-17)22(29)32-12-19(28)26-21-20(24)15(3)18(23)9-25-21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,25,26,28)/t13-,14-/m0/s1
InChIKeyKSNRRVUPUWNNBC-KBPBESRZSA-N
MW514.43 g/mol
LogP4.16
Rot. Bonds6

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 2112493) has the molecular formula C22H25Cl2N3O5S and a molecular weight of 514.43 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID2112493
Molecular FormulaC22H25Cl2N3O5S
Molecular Weight514.43 g/mol
Exact Mass513.09
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1Cl
InChIInChI=1S/C22H25Cl2N3O5S/c1-13-8-14(2)11-27(10-13)33(30,31)17-6-4-16(5-7-17)22(29)32-12-19(28)26-21-20(24)15(3)18(23)9-25-21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,25,26,28)/t13-,14-/m0/s1
InChIKeyKSNRRVUPUWNNBC-KBPBESRZSA-N
XLogP4.16
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.16
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] 4-(phenylsulfamoyl)benzoate
CID 33496459
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41179971
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41036130
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3423473
(2,4-dichlorophenyl)methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3923822
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501665
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624170
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854481

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 2112493) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is KSNRRVUPUWNNBC-KBPBESRZSA-N. The full InChI is InChI=1S/C22H25Cl2N3O5S/c1-13-8-14(2)11-27(10-13)33(30,31)17-6-4-16(5-7-17)22(29)32-12-19(28)26-21-20(24)15(3)18(23)9-25-21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,25,26,28)/t13-,14-/m0/s1.
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 514.43 g/mol, XLogP of 4.16, 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-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2112493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).