propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

C24H28N4O5S — CID 11684488

IUPACpropan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(=O)C2CCN(c3nc(C)c(C(=O)OC(C)C)cc3C#N)CC2)cc1
InChIInChI=1S/C24H28N4O5S/c1-15(2)33-24(30)21-13-19(14-25)22(26-17(21)4)28-11-9-18(10-12-28)23(29)27-34(31,32)20-7-5-16(3)6-8-20/h5-8,13,15,18H,9-12H2,1-4H3,(H,27,29)
InChIKeyXQQSXVIULIYRIJ-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.86
Rot. Bonds6

About propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 11684488) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID11684488
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Namepropan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(=O)C2CCN(c3nc(C)c(C(=O)OC(C)C)cc3C#N)CC2)cc1
InChIInChI=1S/C24H28N4O5S/c1-15(2)33-24(30)21-13-19(14-25)22(26-17(21)4)28-11-9-18(10-12-28)23(29)27-34(31,32)20-7-5-16(3)6-8-20/h5-8,13,15,18H,9-12H2,1-4H3,(H,27,29)
InChIKeyXQQSXVIULIYRIJ-UHFFFAOYSA-N
XLogP2.86
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 69226457
propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 69223012
5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 69379324
1-(3-cyano-6-methyl-5-propan-2-yloxycarbonyl-2-pyridinyl)piperidine-4-carboxylic acid;propan-2-yl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 69299841
ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 141166083
5-cyano-2-methyl-6-[4-(phenylsulfamoylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 141166071
ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 68913927
2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 24968182
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609532
ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24794913

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (CID 11684488) is propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is Cc1ccc(S(=O)(=O)NC(=O)C2CCN(c3nc(C)c(C(=O)OC(C)C)cc3C#N)CC2)cc1.
What is the InChIKey of propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is XQQSXVIULIYRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-15(2)33-24(30)21-13-19(14-25)22(26-17(21)4)28-11-9-18(10-12-28)23(29)27-34(31,32)20-7-5-16(3)6-8-20/h5-8,13,15,18H,9-12H2,1-4H3,(H,27,29).
What are the key properties of propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11684488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).