ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate

C26H32N6O5S — CID 51354462

IUPACethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate
SMILESCCOC(=O)C(C(C)O)N(CC)S(=O)(=O)N/C(=N/C)N1CC(c2ccccc2)C(c2ccc(C#N)cc2)=N1
InChIInChI=1S/C26H32N6O5S/c1-5-32(24(18(3)33)25(34)37-6-2)38(35,36)30-26(28-4)31-17-22(20-10-8-7-9-11-20)23(29-31)21-14-12-19(16-27)13-15-21/h7-15,18,22,24,33H,5-6,17H2,1-4H3,(H,28,30)
InChIKeyPMXAMYGSVUSWOU-UHFFFAOYSA-N
MW540.65 g/mol
LogP1.82
Rot. Bonds9

About ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate

ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate (PubChem CID 51354462) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate
PubChem CID51354462
Molecular FormulaC26H32N6O5S
Molecular Weight540.65 g/mol
Exact Mass540.22
IUPAC Nameethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate
SMILESCCOC(=O)C(C(C)O)N(CC)S(=O)(=O)N/C(=N/C)N1CC(c2ccccc2)C(c2ccc(C#N)cc2)=N1
InChIInChI=1S/C26H32N6O5S/c1-5-32(24(18(3)33)25(34)37-6-2)38(35,36)30-26(28-4)31-17-22(20-10-8-7-9-11-20)23(29-31)21-14-12-19(16-27)13-15-21/h7-15,18,22,24,33H,5-6,17H2,1-4H3,(H,28,30)
InChIKeyPMXAMYGSVUSWOU-UHFFFAOYSA-N
XLogP1.82
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate (CID 51354462) is ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate is CCOC(=O)C(C(C)O)N(CC)S(=O)(=O)N/C(=N/C)N1CC(c2ccccc2)C(c2ccc(C#N)cc2)=N1.
What is the InChIKey of ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate?
The InChIKey is PMXAMYGSVUSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-5-32(24(18(3)33)25(34)37-6-2)38(35,36)30-26(28-4)31-17-22(20-10-8-7-9-11-20)23(29-31)21-14-12-19(16-27)13-15-21/h7-15,18,22,24,33H,5-6,17H2,1-4H3,(H,28,30).
What are the key properties of ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate?
ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate has a molecular weight of 540.65 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate is sourced from PubChem (CID 51354462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).