[(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium

C15H15Cl2N2O2S+ — CID 7081892

IUPAC[(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium
SMILESC/[NH+]=C(/Nc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C15H14Cl2N2O2S/c1-18-15(19-11-5-3-10(16)4-6-11)13-8-7-12(9-14(13)17)22(2,20)21/h3-9H,1-2H3,(H,18,19)/p+1
InChIKeyMZFLBIHYFBWYPC-UHFFFAOYSA-O
MW358.27 g/mol
LogP1.97
Rot. Bonds3

About [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium

[(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium (PubChem CID 7081892) has the molecular formula C15H15Cl2N2O2S+ and a molecular weight of 358.27 g/mol. Its IUPAC name is [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium.

Molecular Properties

Compound Name[(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium
PubChem CID7081892
Molecular FormulaC15H15Cl2N2O2S+
Molecular Weight358.27 g/mol
Exact Mass357.02
IUPAC Name[(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium
SMILESC/[NH+]=C(/Nc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C15H14Cl2N2O2S/c1-18-15(19-11-5-3-10(16)4-6-11)13-8-7-12(9-14(13)17)22(2,20)21/h3-9H,1-2H3,(H,18,19)/p+1
InChIKeyMZFLBIHYFBWYPC-UHFFFAOYSA-O
XLogP1.97
TPSA60.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-chloro-N-(4-chloro-3-iodophenyl)-4-methylsulfonylbenzamide
CID 121004678
[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 41174699
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
4-N-[4-[(2-chloro-4-methylsulfonylbenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424136
2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
CID 39753595
2-chloro-N-(4-cyanophenyl)-5-methylsulfonylbenzamide
CID 26289868
2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide
CID 107021766
2,4-dichloro-N-[4-[(2,4-dichlorobenzoyl)sulfamoyl]phenyl]benzamide
CID 5064055
2-bromo-N-(4-chlorophenyl)-4-methylsulfonylaniline
CID 118863483
N-(3-chloro-4-methylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26087165
2-chloro-N-(4-chlorophenyl)-5-(methanesulfonamido)benzamide
CID 92685896

Frequently Asked Questions

What is the IUPAC name of [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium?
The IUPAC name of [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium (CID 7081892) is [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium.
What is the SMILES notation for [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium?
The canonical SMILES for [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium is C/[NH+]=C(/Nc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium?
The InChIKey is MZFLBIHYFBWYPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14Cl2N2O2S/c1-18-15(19-11-5-3-10(16)4-6-11)13-8-7-12(9-14(13)17)22(2,20)21/h3-9H,1-2H3,(H,18,19)/p+1.
What are the key properties of [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium?
[(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium has a molecular weight of 358.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chloroanilino)-(2-chloro-4-methylsulfonylphenyl)methylidene]-methylazanium is sourced from PubChem (CID 7081892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).