4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid

C20H18N4O6S2 — CID 20818055

IUPAC4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c(C#N)c1C
InChIInChI=1S/C20H18N4O6S2/c1-12-13(2)19(22-14-3-7-16(8-4-14)31(25,26)27)24-20(18(12)11-21)23-15-5-9-17(10-6-15)32(28,29)30/h3-10H,1-2H3,(H2,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyUGGIQQOXCQGJOR-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.55
Rot. Bonds6

About 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid

4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid (PubChem CID 20818055) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
PubChem CID20818055
Molecular FormulaC20H18N4O6S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC Name4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
SMILESCc1c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c(C#N)c1C
InChIInChI=1S/C20H18N4O6S2/c1-12-13(2)19(22-14-3-7-16(8-4-14)31(25,26)27)24-20(18(12)11-21)23-15-5-9-17(10-6-15)32(28,29)30/h3-10H,1-2H3,(H2,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyUGGIQQOXCQGJOR-UHFFFAOYSA-N
XLogP3.55
TPSA169.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid with MolForge

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Related Compounds

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
4-({5-Cyano-4-methyl-6-[(4-sulfophenyl)amino]pyridin-2-yl}amino)benzene-1-sulfonic acid
CID 11167833
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
2-[3-(4-Cyanophenyl)-2-(trifluoromethyl)anilino]-6-methylpyridine-4-sulfonic acid
CID 141117056
N'-(3-cyano-4-methyl-5,6,7,8-tetrahydroquinolin-2-yl)-N-(4-sulfamoylphenyl)methanimidamide
CID 74964286
3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 78898805

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid (CID 20818055) is 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid is Cc1c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c(C#N)c1C.
What is the InChIKey of 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
The InChIKey is UGGIQQOXCQGJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c1-12-13(2)19(22-14-3-7-16(8-4-14)31(25,26)27)24-20(18(12)11-21)23-15-5-9-17(10-6-15)32(28,29)30/h3-10H,1-2H3,(H2,22,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid?
4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid has a molecular weight of 474.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid is sourced from PubChem (CID 20818055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).