4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid

C20H17ClN2O3S — CID 134117835

IUPAC4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid
SMILESN/C(=N\c1ccc(Cc2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c21-17-7-5-16(6-8-17)20(22)23-18-9-1-14(2-10-18)13-15-3-11-19(12-4-15)27(24,25)26/h1-12H,13H2,(H2,22,23)(H,24,25,26)
InChIKeyOXBABJCUSHBLFT-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.21
Rot. Bonds5

About 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid

4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid (PubChem CID 134117835) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid
PubChem CID134117835
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid
SMILESN/C(=N\c1ccc(Cc2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c21-17-7-5-16(6-8-17)20(22)23-18-9-1-14(2-10-18)13-15-3-11-19(12-4-15)27(24,25)26/h1-12H,13H2,(H2,22,23)(H,24,25,26)
InChIKeyOXBABJCUSHBLFT-UHFFFAOYSA-N
XLogP4.21
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N'-(4-chlorophenyl)benzenecarboximidamide
CID 11737167
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
4-chloro-N'-prop-2-enylbenzenecarboximidamide;4-methylbenzenesulfonic acid
CID 134109979
benzene;4-chlorobenzenesulfonic acid
CID 159988924
N'-(4-sulfamoylphenyl)benzenecarboximidamide
CID 55159197
4-chlorobenzenesulfonic acid;methylsulfanylmethane
CID 175442785
4-chlorobenzenesulfonic acid azide
CID 159777242
1-[[4-(4-chlorophenyl)sulfonylphenyl]methyl]-4-(4-fluorophenyl)sulfonylbenzene
CID 139652969
N'-(4-chlorophenyl)sulfonylbenzenecarboximidamide
CID 555502
benzenesulfonic acid;benzylbenzene
CID 18989090
4-methylbenzenesulfonic acid;N'-(4-methylphenyl)-2-phenylethanimidamide
CID 158193362

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid (CID 134117835) is 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid is N/C(=N\c1ccc(Cc2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid?
The InChIKey is OXBABJCUSHBLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-17-7-5-16(6-8-17)20(22)23-18-9-1-14(2-10-18)13-15-3-11-19(12-4-15)27(24,25)26/h1-12H,13H2,(H2,22,23)(H,24,25,26).
What are the key properties of 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid?
4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid has a molecular weight of 400.89 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[amino-(4-chlorophenyl)methylidene]amino]phenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 134117835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).