N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide

C19H21ClN4O2S — CID 24855831

IUPACN'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC1C=NN(/C(=N\Cc2ccccc2)NS(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C19H21ClN4O2S/c1-2-15-13-22-24(14-15)19(21-12-16-8-4-3-5-9-16)23-27(25,26)18-11-7-6-10-17(18)20/h3-11,13,15H,2,12,14H2,1H3,(H,21,23)
InChIKeyBIHUZGIRKQUXBU-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.50
Rot. Bonds5

About N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide

N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 24855831) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID24855831
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC NameN'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCC1C=NN(/C(=N\Cc2ccccc2)NS(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C19H21ClN4O2S/c1-2-15-13-22-24(14-15)19(21-12-16-8-4-3-5-9-16)23-27(25,26)18-11-7-6-10-17(18)20/h3-11,13,15H,2,12,14H2,1H3,(H,21,23)
InChIKeyBIHUZGIRKQUXBU-UHFFFAOYSA-N
XLogP3.50
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[1-[3-(4-Chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(E)-ylidene]-benzenesulfonamide
CID 11224783
2-Chloro-N-[1-[3-(4-chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(E)-ylidene]-benzenesulfonamide
CID 11294721
N-(2-Chlorobenzene-1-sulfonyl)-N',4-diethyl-4,5-dihydro-1H-pyrazole-1-carboximidamide
CID 24855787
N-(2,5-dichlorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56593643
N-(2,6-dichlorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56593644
N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 56593932
N-(3-chlorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595402
N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595403
N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595404
N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595529
N-(4-chlorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595666
(3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595531

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide (CID 24855831) is N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide is CCC1C=NN(/C(=N\Cc2ccccc2)NS(=O)(=O)c2ccccc2Cl)C1.
What is the InChIKey of N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is BIHUZGIRKQUXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-2-15-13-22-24(14-15)19(21-12-16-8-4-3-5-9-16)23-27(25,26)18-11-7-6-10-17(18)20/h3-11,13,15H,2,12,14H2,1H3,(H,21,23).
What are the key properties of N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide?
N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 404.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(2-chlorophenyl)sulfonyl-4-ethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 24855831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).