4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid

C10H8N4O3S — CID 88780104

IUPAC4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid
SMILESN#CC(C#N)=C(N)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H8N4O3S/c11-5-7(6-12)10(13)14-8-1-3-9(4-2-8)18(15,16)17/h1-4,14H,13H2,(H,15,16,17)
InChIKeyYVLQNVOOEGIAAB-UHFFFAOYSA-N
MW264.27 g/mol
LogP0.56
Rot. Bonds3

About 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid

4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid (PubChem CID 88780104) has the molecular formula C10H8N4O3S and a molecular weight of 264.27 g/mol. Its IUPAC name is 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid
PubChem CID88780104
Molecular FormulaC10H8N4O3S
Molecular Weight264.27 g/mol
Exact Mass264.03
IUPAC Name4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid
SMILESN#CC(C#N)=C(N)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H8N4O3S/c11-5-7(6-12)10(13)14-8-1-3-9(4-2-8)18(15,16)17/h1-4,14H,13H2,(H,15,16,17)
InChIKeyYVLQNVOOEGIAAB-UHFFFAOYSA-N
XLogP0.56
TPSA140.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid;hydride
CID 173442227
Sodium 4-sulfophenylurea
CID 87590877
4-acetamidobenzenesulfonic acid chloride
CID 53446633
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate
CID 88779884
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
4-(2-cyanoethylamino)benzenesulfonic acid
CID 82041013
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819294
4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819097

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid (CID 88780104) is 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid is N#CC(C#N)=C(N)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid?
The InChIKey is YVLQNVOOEGIAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3S/c11-5-7(6-12)10(13)14-8-1-3-9(4-2-8)18(15,16)17/h1-4,14H,13H2,(H,15,16,17).
What are the key properties of 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid?
4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid has a molecular weight of 264.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid is sourced from PubChem (CID 88780104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).