[2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid

C10H11N3O4S — CID 22642380

IUPAC[2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid
SMILESC=C(C)C(=O)c1ccc(/N=N/S(=O)(=O)O)c(N)c1
InChIInChI=1S/C10H11N3O4S/c1-6(2)10(14)7-3-4-9(8(11)5-7)12-13-18(15,16)17/h3-5H,1,11H2,2H3,(H,15,16,17)/b13-12+
InChIKeyGWFILOVLEMUMNO-OUKQBFOZSA-N
MW269.28 g/mol
LogP1.91
Rot. Bonds4

About [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid

[2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid (PubChem CID 22642380) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid.

Molecular Properties

Compound Name[2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid
PubChem CID22642380
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name[2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid
SMILESC=C(C)C(=O)c1ccc(/N=N/S(=O)(=O)O)c(N)c1
InChIInChI=1S/C10H11N3O4S/c1-6(2)10(14)7-3-4-9(8(11)5-7)12-13-18(15,16)17/h3-5H,1,11H2,2H3,(H,15,16,17)/b13-12+
InChIKeyGWFILOVLEMUMNO-OUKQBFOZSA-N
XLogP1.91
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid?
The IUPAC name of [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid (CID 22642380) is [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid.
What is the SMILES notation for [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid?
The canonical SMILES for [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid is C=C(C)C(=O)c1ccc(/N=N/S(=O)(=O)O)c(N)c1.
What is the InChIKey of [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid?
The InChIKey is GWFILOVLEMUMNO-OUKQBFOZSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-6(2)10(14)7-3-4-9(8(11)5-7)12-13-18(15,16)17/h3-5H,1,11H2,2H3,(H,15,16,17)/b13-12+.
What are the key properties of [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid?
[2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid has a molecular weight of 269.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-methylprop-2-enoyl)phenyl]iminosulfamic acid is sourced from PubChem (CID 22642380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).