2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid

C11H14N4O6S — CID 58864733

IUPAC2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid
SMILESCC(=O)Nc1ccc(/N=N/N(C)CC(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H14N4O6S/c1-7(16)12-9-4-3-8(5-10(9)22(19,20)21)13-14-15(2)6-11(17)18/h3-5H,6H2,1-2H3,(H,12,16)(H,17,18)(H,19,20,21)/b14-13+
InChIKeyQPRYKMMOMPVBIV-BUHFOSPRSA-N
MW330.32 g/mol
LogP0.91
Rot. Bonds6

About 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid

2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid (PubChem CID 58864733) has the molecular formula C11H14N4O6S and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid
PubChem CID58864733
Molecular FormulaC11H14N4O6S
Molecular Weight330.32 g/mol
Exact Mass330.06
IUPAC Name2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid
SMILESCC(=O)Nc1ccc(/N=N/N(C)CC(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H14N4O6S/c1-7(16)12-9-4-3-8(5-10(9)22(19,20)21)13-14-15(2)6-11(17)18/h3-5H,6H2,1-2H3,(H,12,16)(H,17,18)(H,19,20,21)/b14-13+
InChIKeyQPRYKMMOMPVBIV-BUHFOSPRSA-N
XLogP0.91
TPSA148.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid (CID 58864733) is 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid is CC(=O)Nc1ccc(/N=N/N(C)CC(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid?
The InChIKey is QPRYKMMOMPVBIV-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H14N4O6S/c1-7(16)12-9-4-3-8(5-10(9)22(19,20)21)13-14-15(2)6-11(17)18/h3-5H,6H2,1-2H3,(H,12,16)(H,17,18)(H,19,20,21)/b14-13+.
What are the key properties of 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid?
2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid has a molecular weight of 330.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid is sourced from PubChem (CID 58864733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).