4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid

C14H15N5O3S — CID 154313965

IUPAC4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid
SMILESNC(=N/C(N)=N/c1ccc(S(=O)(=O)O)cc1)Nc1ccccc1
InChIInChI=1S/C14H15N5O3S/c15-13(17-10-4-2-1-3-5-10)19-14(16)18-11-6-8-12(9-7-11)23(20,21)22/h1-9H,(H,20,21,22)(H5,15,16,17,18,19)
InChIKeyRVDXNPFLLIMPLU-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.31
Rot. Bonds3

About 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid

4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid (PubChem CID 154313965) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid
PubChem CID154313965
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid
SMILESNC(=N/C(N)=N/c1ccc(S(=O)(=O)O)cc1)Nc1ccccc1
InChIInChI=1S/C14H15N5O3S/c15-13(17-10-4-2-1-3-5-10)19-14(16)18-11-6-8-12(9-7-11)23(20,21)22/h1-9H,(H,20,21,22)(H5,15,16,17,18,19)
InChIKeyRVDXNPFLLIMPLU-UHFFFAOYSA-N
XLogP1.31
TPSA143.16 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.31
H-Bond Donors ≤ 54
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-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate
CID 21492875
N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide
CID 54149924
(1E)-1-[amino(anilino)methylidene]-2-piperidin-1-ylsulfonylguanidine
CID 14981776
benzenesulfonic acid
CID 87196622
4-[[amino-[(Z)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]benzenesulfonic acid;hydrochloride
CID 156631539
1-amino-2-(4-methylsulfonylphenyl)-3-phenylguanidine
CID 116512239
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
Sodium 4-sulfophenylurea
CID 87590877
zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate
CID 172780752
disodium;benzenesulfonic acid;sulfate
CID 159561788

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid?
The IUPAC name of 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid (CID 154313965) is 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid is NC(=N/C(N)=N/c1ccc(S(=O)(=O)O)cc1)Nc1ccccc1.
What is the InChIKey of 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid?
The InChIKey is RVDXNPFLLIMPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c15-13(17-10-4-2-1-3-5-10)19-14(16)18-11-6-8-12(9-7-11)23(20,21)22/h1-9H,(H,20,21,22)(H5,15,16,17,18,19).
What are the key properties of 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid?
4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid has a molecular weight of 333.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid is sourced from PubChem (CID 154313965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).