2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid

C20H18N4O3S — CID 139238898

IUPAC2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid
SMILESC/C(=N\c1ccc(/N=C(\C)c2ccccn2)c(S(=O)(=O)O)c1)c1ccccn1
InChIInChI=1S/C20H18N4O3S/c1-14(17-7-3-5-11-21-17)23-16-9-10-19(20(13-16)28(25,26)27)24-15(2)18-8-4-6-12-22-18/h3-13H,1-2H3,(H,25,26,27)/b23-14+,24-15+
InChIKeyAWGNJWLVFPFVHU-OZEVPFDHSA-N
MW394.46 g/mol
LogP4.00
Rot. Bonds5

About 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid

2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid (PubChem CID 139238898) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid
PubChem CID139238898
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid
SMILESC/C(=N\c1ccc(/N=C(\C)c2ccccn2)c(S(=O)(=O)O)c1)c1ccccn1
InChIInChI=1S/C20H18N4O3S/c1-14(17-7-3-5-11-21-17)23-16-9-10-19(20(13-16)28(25,26)27)24-15(2)18-8-4-6-12-22-18/h3-13H,1-2H3,(H,25,26,27)/b23-14+,24-15+
InChIKeyAWGNJWLVFPFVHU-OZEVPFDHSA-N
XLogP4.00
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-1-pyridin-2-ylethanimine
CID 15815211
N-methyl-1-pyridin-2-ylethanimine
CID 12970828
disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate
CID 122404064
2-(1-pyridin-2-ylethylideneamino)benzenethiol
CID 135426936
palladium(2+);bis(2-(1-pyridin-2-ylethylideneamino)benzenethiolate)
CID 10650522
2,5-dinitrosobenzenesulfonic acid
CID 129302299
N-(2,6-dibromophenyl)-1-pyridin-2-ylethanimine
CID 141267824
N-(2-methoxy-5-methylphenyl)-1-pyridin-2-ylethanimine
CID 118868171
N-(2,6-diethylphenyl)-1-pyridin-2-ylethanimine;nickel(2+)
CID 158562372
[(E)-1-pyridin-2-ylethylideneamino]methanol
CID 121226769
N-methoxy-1-pyridin-2-ylethanimine
CID 87078601
dichloroiron;N-(2-propan-2-ylphenyl)-1-pyridin-2-ylethanimine
CID 153313891

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid?
The IUPAC name of 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid (CID 139238898) is 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid.
What is the SMILES notation for 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid?
The canonical SMILES for 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid is C/C(=N\c1ccc(/N=C(\C)c2ccccn2)c(S(=O)(=O)O)c1)c1ccccn1.
What is the InChIKey of 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid?
The InChIKey is AWGNJWLVFPFVHU-OZEVPFDHSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-14(17-7-3-5-11-21-17)23-16-9-10-19(20(13-16)28(25,26)27)24-15(2)18-8-4-6-12-22-18/h3-13H,1-2H3,(H,25,26,27)/b23-14+,24-15+.
What are the key properties of 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid?
2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid has a molecular weight of 394.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid is sourced from PubChem (CID 139238898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).