4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid

C18H20N4O9S2 — CID 54063207

IUPAC4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1cc(N)ccc1S(=O)(=O)O)C(C)=O
InChIInChI=1S/C18H20N4O9S2/c1-9-6-12(14(31-3)8-16(9)33(28,29)30)20-18(24)17(10(2)23)22-21-13-7-11(19)4-5-15(13)32(25,26)27/h4-8,17H,19H2,1-3H3,(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyMBERVQAHZKOSRD-QURGRASLSA-N
MW500.51 g/mol
LogP1.76
Rot. Bonds8

About 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid

4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid (PubChem CID 54063207) has the molecular formula C18H20N4O9S2 and a molecular weight of 500.51 g/mol. Its IUPAC name is 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
PubChem CID54063207
Molecular FormulaC18H20N4O9S2
Molecular Weight500.51 g/mol
Exact Mass500.07
IUPAC Name4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1cc(N)ccc1S(=O)(=O)O)C(C)=O
InChIInChI=1S/C18H20N4O9S2/c1-9-6-12(14(31-3)8-16(9)33(28,29)30)20-18(24)17(10(2)23)22-21-13-7-11(19)4-5-15(13)32(25,26)27/h4-8,17H,19H2,1-3H3,(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyMBERVQAHZKOSRD-QURGRASLSA-N
XLogP1.76
TPSA214.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid (CID 54063207) is 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid is COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1cc(N)ccc1S(=O)(=O)O)C(C)=O.
What is the InChIKey of 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid?
The InChIKey is MBERVQAHZKOSRD-QURGRASLSA-N. The full InChI is InChI=1S/C18H20N4O9S2/c1-9-6-12(14(31-3)8-16(9)33(28,29)30)20-18(24)17(10(2)23)22-21-13-7-11(19)4-5-15(13)32(25,26)27/h4-8,17H,19H2,1-3H3,(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+.
What are the key properties of 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid?
4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid has a molecular weight of 500.51 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 54063207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).