methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate

C25H25ClN4O2S2 — CID 69061759

IUPACmethyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESCCc1ccccc1NS(=O)(=O)N=C(SC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H25ClN4O2S2/c1-3-18-9-7-8-12-23(18)28-34(31,32)29-25(33-2)30-17-22(19-10-5-4-6-11-19)24(27-30)20-13-15-21(26)16-14-20/h4-16,22,28H,3,17H2,1-2H3
InChIKeyZHRNFZRZWQVBSD-UHFFFAOYSA-N
MW513.09 g/mol
LogP5.78
Rot. Bonds6

About methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate

methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 69061759) has the molecular formula C25H25ClN4O2S2 and a molecular weight of 513.09 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID69061759
Molecular FormulaC25H25ClN4O2S2
Molecular Weight513.09 g/mol
Exact Mass512.11
IUPAC Namemethyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESCCc1ccccc1NS(=O)(=O)N=C(SC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H25ClN4O2S2/c1-3-18-9-7-8-12-23(18)28-34(31,32)29-25(33-2)30-17-22(19-10-5-4-6-11-19)24(27-30)20-13-15-21(26)16-14-20/h4-16,22,28H,3,17H2,1-2H3
InChIKeyZHRNFZRZWQVBSD-UHFFFAOYSA-N
XLogP5.78
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.09
LogP ≤ 55.78
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 methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate (CID 69061759) is methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate is CCc1ccccc1NS(=O)(=O)N=C(SC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is ZHRNFZRZWQVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S2/c1-3-18-9-7-8-12-23(18)28-34(31,32)29-25(33-2)30-17-22(19-10-5-4-6-11-19)24(27-30)20-13-15-21(26)16-14-20/h4-16,22,28H,3,17H2,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 513.09 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 69061759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).