4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid

C21H20N4O6S2 — CID 11386877

IUPAC4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1cc(C)c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2C)n1
InChIInChI=1S/C21H20N4O6S2/c1-12-10-20(23-18-6-4-15(8-13(18)2)32(26,27)28)25-21(17(12)11-22)24-19-7-5-16(9-14(19)3)33(29,30)31/h4-10H,1-3H3,(H2,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyXAGOIQCXVZVRHY-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.86
Rot. Bonds6

About 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid

4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid (PubChem CID 11386877) has the molecular formula C21H20N4O6S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid
PubChem CID11386877
Molecular FormulaC21H20N4O6S2
Molecular Weight488.55 g/mol
Exact Mass488.08
IUPAC Name4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1cc(C)c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2C)n1
InChIInChI=1S/C21H20N4O6S2/c1-12-10-20(23-18-6-4-15(8-13(18)2)32(26,27)28)25-21(17(12)11-22)24-19-7-5-16(9-14(19)3)33(29,30)31/h4-10H,1-3H3,(H2,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyXAGOIQCXVZVRHY-UHFFFAOYSA-N
XLogP3.86
TPSA169.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid (CID 11386877) is 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1Nc1cc(C)c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2C)n1.
What is the InChIKey of 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid?
The InChIKey is XAGOIQCXVZVRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S2/c1-12-10-20(23-18-6-4-15(8-13(18)2)32(26,27)28)25-21(17(12)11-22)24-19-7-5-16(9-14(19)3)33(29,30)31/h4-10H,1-3H3,(H2,23,24,25)(H,26,27,28)(H,29,30,31).
What are the key properties of 4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid?
4-[[5-cyano-4-methyl-6-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid has a molecular weight of 488.55 g/mol, XLogP of 3.86, 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-(2-methyl-4-sulfoanilino)-2-pyridinyl]amino]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 11386877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).