ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate

C21H22N6O4S — CID 44547844

IUPACethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1n[nH]c2ccc(C3C(C#N)=C(C)NC(C)=C3C#N)cc12
InChIInChI=1S/C21H22N6O4S/c1-4-31-19(28)7-8-32(29,30)27-21-15-9-14(5-6-18(15)25-26-21)20-16(10-22)12(2)24-13(3)17(20)11-23/h5-6,9,20,24H,4,7-8H2,1-3H3,(H2,25,26,27)
InChIKeyJADNPSFVXWTHBR-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.54
Rot. Bonds7

About ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate

ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate (PubChem CID 44547844) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate
PubChem CID44547844
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Nameethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1n[nH]c2ccc(C3C(C#N)=C(C)NC(C)=C3C#N)cc12
InChIInChI=1S/C21H22N6O4S/c1-4-31-19(28)7-8-32(29,30)27-21-15-9-14(5-6-18(15)25-26-21)20-16(10-22)12(2)24-13(3)17(20)11-23/h5-6,9,20,24H,4,7-8H2,1-3H3,(H2,25,26,27)
InChIKeyJADNPSFVXWTHBR-UHFFFAOYSA-N
XLogP2.54
TPSA160.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate (CID 44547844) is ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1n[nH]c2ccc(C3C(C#N)=C(C)NC(C)=C3C#N)cc12.
What is the InChIKey of ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate?
The InChIKey is JADNPSFVXWTHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-4-31-19(28)7-8-32(29,30)27-21-15-9-14(5-6-18(15)25-26-21)20-16(10-22)12(2)24-13(3)17(20)11-23/h5-6,9,20,24H,4,7-8H2,1-3H3,(H2,25,26,27).
What are the key properties of ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate?
ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate has a molecular weight of 454.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazol-3-yl]sulfamoyl]propanoate is sourced from PubChem (CID 44547844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).