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

C23H20Cl2N4O2S — CID 46880367

IUPAC2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-9-18(25)10-14-20)21-15-22(16-5-3-2-4-6-16)29(27-21)19-11-7-17(24)8-12-19/h2-14,22H,15H2,1H3,(H,26,28)
InChIKeyHSEYCWKXEQJOKJ-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.31
Rot. Bonds5

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

2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide (PubChem CID 46880367) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
PubChem CID46880367
Molecular FormulaC23H20Cl2N4O2S
Molecular Weight487.41 g/mol
Exact Mass486.07
IUPAC Name2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-9-18(25)10-14-20)21-15-22(16-5-3-2-4-6-16)29(27-21)19-11-7-17(24)8-12-19/h2-14,22H,15H2,1H3,(H,26,28)
InChIKeyHSEYCWKXEQJOKJ-UHFFFAOYSA-N
XLogP5.31
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide (CID 46880367) is 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide is C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
The InChIKey is HSEYCWKXEQJOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-9-18(25)10-14-20)21-15-22(16-5-3-2-4-6-16)29(27-21)19-11-7-17(24)8-12-19/h2-14,22H,15H2,1H3,(H,26,28).
What are the key properties of 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide?
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide has a molecular weight of 487.41 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-3-phenyl-3,4-dihydropyrazole-5-carboximidamide is sourced from PubChem (CID 46880367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).