N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C23H21ClN4O2S — CID 11224783

IUPACN-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H21ClN4O2S/c1-25-23(27-31(29,30)20-10-6-3-7-11-20)28-16-21(17-8-4-2-5-9-17)22(26-28)18-12-14-19(24)15-13-18/h2-15,21H,16H2,1H3,(H,25,27)
InChIKeyOQJBKNJQDYHFTO-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.11
Rot. Bonds4

About N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 11224783) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID11224783
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC NameN-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H21ClN4O2S/c1-25-23(27-31(29,30)20-10-6-3-7-11-20)28-16-21(17-8-4-2-5-9-17)22(26-28)18-12-14-19(24)15-13-18/h2-15,21H,16H2,1H3,(H,25,27)
InChIKeyOQJBKNJQDYHFTO-UHFFFAOYSA-N
XLogP4.11
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 11224783) is N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is C/N=C(/NS(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is OQJBKNJQDYHFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-25-23(27-31(29,30)20-10-6-3-7-11-20)28-16-21(17-8-4-2-5-9-17)22(26-28)18-12-14-19(24)15-13-18/h2-15,21H,16H2,1H3,(H,25,27).
What are the key properties of N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 452.97 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 11224783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).