4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid

C16H12N4O3S — CID 168544163

IUPAC4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid
SMILESN#CC(C#N)=CNc1cc(S(=O)(=O)O)ccc1Nc1ccccc1
InChIInChI=1S/C16H12N4O3S/c17-9-12(10-18)11-19-16-8-14(24(21,22)23)6-7-15(16)20-13-4-2-1-3-5-13/h1-8,11,19-20H,(H,21,22,23)
InChIKeyHEKWNYJZFNVMEK-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.02
Rot. Bonds5

About 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid

4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid (PubChem CID 168544163) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid
PubChem CID168544163
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid
SMILESN#CC(C#N)=CNc1cc(S(=O)(=O)O)ccc1Nc1ccccc1
InChIInChI=1S/C16H12N4O3S/c17-9-12(10-18)11-19-16-8-14(24(21,22)23)6-7-15(16)20-13-4-2-1-3-5-13/h1-8,11,19-20H,(H,21,22,23)
InChIKeyHEKWNYJZFNVMEK-UHFFFAOYSA-N
XLogP3.02
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.02
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

phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
CID 168544232
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
2-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815
7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136785066
3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819646
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
CID 26485785
N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543965
4,5-diamino-2-anilinobenzenesulfonic acid
CID 151889508
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
4-(2-methylanilino)benzenesulfonic acid
CID 53426443

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid?
The IUPAC name of 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid (CID 168544163) is 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid.
What is the SMILES notation for 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid?
The canonical SMILES for 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid is N#CC(C#N)=CNc1cc(S(=O)(=O)O)ccc1Nc1ccccc1.
What is the InChIKey of 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid?
The InChIKey is HEKWNYJZFNVMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c17-9-12(10-18)11-19-16-8-14(24(21,22)23)6-7-15(16)20-13-4-2-1-3-5-13/h1-8,11,19-20H,(H,21,22,23).
What are the key properties of 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid?
4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid has a molecular weight of 340.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid is sourced from PubChem (CID 168544163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).