4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid

C19H16N4O6S2 — CID 11167833

IUPAC4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1cc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1C#N
InChIInChI=1S/C19H16N4O6S2/c1-12-10-18(21-13-2-6-15(7-3-13)30(24,25)26)23-19(17(12)11-20)22-14-4-8-16(9-5-14)31(27,28)29/h2-10H,1H3,(H2,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyYQJYCEVUCKFIOB-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.24
Rot. Bonds6

About 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid

4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid (PubChem CID 11167833) has the molecular formula C19H16N4O6S2 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
PubChem CID11167833
Molecular FormulaC19H16N4O6S2
Molecular Weight460.49 g/mol
Exact Mass460.05
IUPAC Name4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1cc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1C#N
InChIInChI=1S/C19H16N4O6S2/c1-12-10-18(21-13-2-6-15(7-3-13)30(24,25)26)23-19(17(12)11-20)22-14-4-8-16(9-5-14)31(27,28)29/h2-10H,1H3,(H2,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyYQJYCEVUCKFIOB-UHFFFAOYSA-N
XLogP3.24
TPSA169.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid with MolForge

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Related Compounds

N-(Pyridin-2-yl) arylsulfonamide, 28
CID 12002968
N-(Pyridin-2-yl) arylsulfonamide, 27
CID 44143315
4-(4-cyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)benzenesulfonamide
CID 71579772
4'-Cyano-biphenyl-4-sulfonic acid (6-amino-4-methyl-pyridin-2-yl)-amide
CID 71579868
4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 2813529
4-Methyl-2,6-bis(phenylamino)nicotinonitrile
CID 11956691
4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide
CID 52946974
N-[[(6-methyl-2-pyridinyl)imino](phenyl)methyl]benzenesulfonamide
CID 5557636
N'-(3-cyano-4-methyl-5,6,7,8-tetrahydroquinolin-2-yl)-N-(4-sulfamoylphenyl)methanimidamide
CID 45481828
N'-(benzenesulfonyl)-N-(6-methylpyridin-2-yl)benzenecarboximidamide
CID 1630725
2-[2-(4-Cyanophenyl)-6-fluoroanilino]-6-methylpyridine-4-sulfonic acid
CID 141117044
2-[3-(4-Cyanophenyl)-2-fluoroanilino]-6-methylpyridine-4-sulfonic acid
CID 141117053

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid (CID 11167833) is 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid is Cc1cc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1C#N.
What is the InChIKey of 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The InChIKey is YQJYCEVUCKFIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6S2/c1-12-10-18(21-13-2-6-15(7-3-13)30(24,25)26)23-19(17(12)11-20)22-14-4-8-16(9-5-14)31(27,28)29/h2-10H,1H3,(H2,21,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid has a molecular weight of 460.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid is sourced from PubChem (CID 11167833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).