ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate

C50H58N8O11S2 — CID 87608795

IUPACethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)C3(c4ccccc4)CC3)CC2)nc1C.CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C
InChIInChI=1S/C25H30N4O6S.C25H28N4O5S/c1-5-35-25(31)21-14-19(15-26)24(27-17(21)3)29-10-8-20(9-11-29)36(32,33)28-23(30)13-18-6-7-22(34-4)16(2)12-18;1-3-34-23(30)21-15-18(16-26)22(27-17(21)2)29-13-9-20(10-14-29)35(32,33)28-24(31)25(11-12-25)19-7-5-4-6-8-19/h6-7,12,14,20H,5,8-11,13H2,1-4H3,(H,28,30);4-8,15,20H,3,9-14H2,1-2H3,(H,28,31)
InChIKeyVMLRRYXMTUUEPS-UHFFFAOYSA-N
MW1011.19 g/mol
LogP5.00
Rot. Bonds15

About ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate

ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 87608795) has the molecular formula C50H58N8O11S2 and a molecular weight of 1011.19 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID87608795
Molecular FormulaC50H58N8O11S2
Molecular Weight1011.19 g/mol
Exact Mass1010.37
IUPAC Nameethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)C3(c4ccccc4)CC3)CC2)nc1C.CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C
InChIInChI=1S/C25H30N4O6S.C25H28N4O5S/c1-5-35-25(31)21-14-19(15-26)24(27-17(21)3)29-10-8-20(9-11-29)36(32,33)28-23(30)13-18-6-7-22(34-4)16(2)12-18;1-3-34-23(30)21-15-18(16-26)22(27-17(21)2)29-13-9-20(10-14-29)35(32,33)28-24(31)25(11-12-25)19-7-5-4-6-8-19/h6-7,12,14,20H,5,8-11,13H2,1-4H3,(H,28,30);4-8,15,20H,3,9-14H2,1-2H3,(H,28,31)
InChIKeyVMLRRYXMTUUEPS-UHFFFAOYSA-N
XLogP5.00
TPSA268.15 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.19
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-2-methyl-6-[4-[(2-phenylacetyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24831204
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate
CID 68597206
sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide
CID 140532918
ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
CID 87817671
CID 87817671
ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144
ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 68913927
ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 24751015
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
CID 25164223

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate (CID 87608795) is ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)C3(c4ccccc4)CC3)CC2)nc1C.CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is VMLRRYXMTUUEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S.C25H28N4O5S/c1-5-35-25(31)21-14-19(15-26)24(27-17(21)3)29-10-8-20(9-11-29)36(32,33)28-23(30)13-18-6-7-22(34-4)16(2)12-18;1-3-34-23(30)21-15-18(16-26)22(27-17(21)2)29-13-9-20(10-14-29)35(32,33)28-24(31)25(11-12-25)19-7-5-4-6-8-19/h6-7,12,14,20H,5,8-11,13H2,1-4H3,(H,28,30);4-8,15,20H,3,9-14H2,1-2H3,(H,28,31).
What are the key properties of ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 1011.19 g/mol, XLogP of 5.00, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[[2-(4-methoxy-3-methylphenyl)acetyl]sulfamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[4-[(1-phenylcyclopropanecarbonyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 87608795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).