ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate

C26H25ClN4O4S — CID 46834420

IUPACethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C26H25ClN4O4S/c1-2-35-24(32)17-28-26(30-36(33,34)22-15-13-21(27)14-16-22)31-18-23(19-9-5-3-6-10-19)25(29-31)20-11-7-4-8-12-20/h3-16,23H,2,17-18H2,1H3,(H,28,30)
InChIKeyJAKGJWYYEGUARM-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.04
Rot. Bonds7

About ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate

ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate (PubChem CID 46834420) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
PubChem CID46834420
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Nameethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C26H25ClN4O4S/c1-2-35-24(32)17-28-26(30-36(33,34)22-15-13-21(27)14-16-22)31-18-23(19-9-5-3-6-10-19)25(29-31)20-11-7-4-8-12-20/h3-16,23H,2,17-18H2,1H3,(H,28,30)
InChIKeyJAKGJWYYEGUARM-UHFFFAOYSA-N
XLogP4.04
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 42607230
2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 66553203
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-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235157
4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
CID 169235494
(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 66553204
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235649
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235556
(2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide
CID 71454884
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N'-[(2S)-3-methyl-2-(sulfamoylamino)butyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate?
The IUPAC name of ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate (CID 46834420) is ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate is CCOC(=O)C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccccc2)=N1.
What is the InChIKey of ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate?
The InChIKey is JAKGJWYYEGUARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-2-35-24(32)17-28-26(30-36(33,34)22-15-13-21(27)14-16-22)31-18-23(19-9-5-3-6-10-19)25(29-31)20-11-7-4-8-12-20/h3-16,23H,2,17-18H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate?
ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate has a molecular weight of 525.03 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate is sourced from PubChem (CID 46834420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).