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

C25H32ClN5O5S — CID 51354461

IUPACethyl 2-[[C-[5-(4-chlorophenyl)-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(Cl)cc2)=N1
InChIInChI=1S/C25H32ClN5O5S/c1-5-31(23(17(3)32)24(33)36-6-2)37(34,35)29-25(27-4)30-16-21(18-10-8-7-9-11-18)22(28-30)19-12-14-20(26)15-13-19/h7-15,17,21,23,32H,5-6,16H2,1-4H3,(H,27,29)
InChIKeyVXMOAFWWZHSAOE-UHFFFAOYSA-N
MW550.08 g/mol
LogP2.60
Rot. Bonds9

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

ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate (PubChem CID 51354461) has the molecular formula C25H32ClN5O5S and a molecular weight of 550.08 g/mol. Its IUPAC name is ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate
PubChem CID51354461
Molecular FormulaC25H32ClN5O5S
Molecular Weight550.08 g/mol
Exact Mass549.18
IUPAC Nameethyl 2-[[C-[5-(4-chlorophenyl)-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(Cl)cc2)=N1
InChIInChI=1S/C25H32ClN5O5S/c1-5-31(23(17(3)32)24(33)36-6-2)37(34,35)29-25(27-4)30-16-21(18-10-8-7-9-11-18)22(28-30)19-12-14-20(26)15-13-19/h7-15,17,21,23,32H,5-6,16H2,1-4H3,(H,27,29)
InChIKeyVXMOAFWWZHSAOE-UHFFFAOYSA-N
XLogP2.60
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[C-[5-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate
CID 51354462
5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267361
ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate
CID 118136648
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-N'-methyl-4-pyridin-4-yl-3,4-dihydropyrazole-2-carboximidamide
CID 22267371
N-[ethyl(methyl)sulfamoyl]-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 51356975
ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
CID 46834420
5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-N'-methyl-4-pyridin-3-yl-3,4-dihydropyrazole-2-carboximidamide
CID 22267346
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane
CID 166135609
5-(4-chlorophenyl)-N-(dimethylsulfamoyl)-4-(2-fluorophenyl)-N'-methyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267397
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11409827

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate (CID 51354461) is ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-[[C-[5-(4-chlorophenyl)-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(Cl)cc2)=N1.
What is the InChIKey of ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate?
The InChIKey is VXMOAFWWZHSAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O5S/c1-5-31(23(17(3)32)24(33)36-6-2)37(34,35)29-25(27-4)30-16-21(18-10-8-7-9-11-18)22(28-30)19-12-14-20(26)15-13-19/h7-15,17,21,23,32H,5-6,16H2,1-4H3,(H,27,29).
What are the key properties of ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate?
ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate has a molecular weight of 550.08 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl-ethylamino]-3-hydroxybutanoate is sourced from PubChem (CID 51354461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).