sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide

C24H24N5NaO5S — CID 140532918

IUPACsodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(C#N)cc3)CC2)nc1C.[Na+]
InChIInChI=1S/C24H25N5O5S.Na/c1-3-34-24(31)21-12-20(14-26)22(27-16(21)2)29-10-8-19(9-11-29)23(30)28-35(32,33)15-18-6-4-17(13-25)5-7-18;/h4-7,12,19H,3,8-11,15H2,1-2H3,(H,28,30);/q;+1/p-1
InChIKeyABZUPOHHZXSFTN-UHFFFAOYSA-M
MW517.54 g/mol
LogP-0.04
Rot. Bonds7

About sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide

sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide (PubChem CID 140532918) has the molecular formula C24H24N5NaO5S and a molecular weight of 517.54 g/mol. Its IUPAC name is sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide.

Molecular Properties

Compound Namesodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide
PubChem CID140532918
Molecular FormulaC24H24N5NaO5S
Molecular Weight517.54 g/mol
Exact Mass517.14
IUPAC Namesodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(C#N)cc3)CC2)nc1C.[Na+]
InChIInChI=1S/C24H25N5O5S.Na/c1-3-34-24(31)21-12-20(14-26)22(27-16(21)2)29-10-8-19(9-11-29)23(30)28-35(32,33)15-18-6-4-17(13-25)5-7-18;/h4-7,12,19H,3,8-11,15H2,1-2H3,(H,28,30);/q;+1/p-1
InChIKeyABZUPOHHZXSFTN-UHFFFAOYSA-M
XLogP-0.04
TPSA155.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide with MolForge

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Launch Full Analysis

Related Compounds

1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 24968182
ethyl 5-cyano-2-methyl-6-[4-[(2-phenylacetyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24831204
propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 69226457
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
CID 68846450
1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
CID 86621587
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 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 68913927
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 25001817

Frequently Asked Questions

What is the IUPAC name of sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide?
The IUPAC name of sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide (CID 140532918) is sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide.
What is the SMILES notation for sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide?
The canonical SMILES for sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(C#N)cc3)CC2)nc1C.[Na+].
What is the InChIKey of sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide?
The InChIKey is ABZUPOHHZXSFTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N5O5S.Na/c1-3-34-24(31)21-12-20(14-26)22(27-16(21)2)29-10-8-19(9-11-29)23(30)28-35(32,33)15-18-6-4-17(13-25)5-7-18;/h4-7,12,19H,3,8-11,15H2,1-2H3,(H,28,30);/q;+1/p-1.
What are the key properties of sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide?
sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide has a molecular weight of 517.54 g/mol, XLogP of -0.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide is sourced from PubChem (CID 140532918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).