4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide

C21H16Cl4N2O3S — CID 134878749

IUPAC4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide
SMILESCc1ccc(/C(=N\S(=O)(=O)c2ccc(C)cc2)Nc2c(Cl)c(Cl)c(O)c(Cl)c2Cl)cc1
InChIInChI=1S/C21H16Cl4N2O3S/c1-11-3-7-13(8-4-11)21(27-31(29,30)14-9-5-12(2)6-10-14)26-19-15(22)17(24)20(28)18(25)16(19)23/h3-10,28H,1-2H3,(H,26,27)
InChIKeyDBCTXWLVVLDWGL-UHFFFAOYSA-N
MW518.25 g/mol
LogP6.87
Rot. Bonds4

About 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide

4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide (PubChem CID 134878749) has the molecular formula C21H16Cl4N2O3S and a molecular weight of 518.25 g/mol. Its IUPAC name is 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide
PubChem CID134878749
Molecular FormulaC21H16Cl4N2O3S
Molecular Weight518.25 g/mol
Exact Mass515.96
IUPAC Name4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide
SMILESCc1ccc(/C(=N\S(=O)(=O)c2ccc(C)cc2)Nc2c(Cl)c(Cl)c(O)c(Cl)c2Cl)cc1
InChIInChI=1S/C21H16Cl4N2O3S/c1-11-3-7-13(8-4-11)21(27-31(29,30)14-9-5-12(2)6-10-14)26-19-15(22)17(24)20(28)18(25)16(19)23/h3-10,28H,1-2H3,(H,26,27)
InChIKeyDBCTXWLVVLDWGL-UHFFFAOYSA-N
XLogP6.87
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.25
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide?
The IUPAC name of 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide (CID 134878749) is 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide.
What is the SMILES notation for 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide?
The canonical SMILES for 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide is Cc1ccc(/C(=N\S(=O)(=O)c2ccc(C)cc2)Nc2c(Cl)c(Cl)c(O)c(Cl)c2Cl)cc1.
What is the InChIKey of 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide?
The InChIKey is DBCTXWLVVLDWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4N2O3S/c1-11-3-7-13(8-4-11)21(27-31(29,30)14-9-5-12(2)6-10-14)26-19-15(22)17(24)20(28)18(25)16(19)23/h3-10,28H,1-2H3,(H,26,27).
What are the key properties of 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide?
4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide has a molecular weight of 518.25 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrachloro-4-hydroxyphenyl)benzenecarboximidamide is sourced from PubChem (CID 134878749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).