[5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid

C20H21N3O5S — CID 72516984

IUPAC[5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid
SMILESC=C(C)C(=O)Nc1cc(OCC=Cc2ccccc2)c(/N=N/S(=O)(=O)O)cc1C
InChIInChI=1S/C20H21N3O5S/c1-14(2)20(24)21-17-13-19(18(12-15(17)3)22-23-29(25,26)27)28-11-7-10-16-8-5-4-6-9-16/h4-10,12-13H,1,11H2,2-3H3,(H,21,24)(H,25,26,27)/b10-7?,23-22+
InChIKeyQFFPAXZBAQLRNL-BCIFIMEESA-N
MW415.47 g/mol
LogP4.49
Rot. Bonds8

About [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid

[5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid (PubChem CID 72516984) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid.

Molecular Properties

Compound Name[5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid
PubChem CID72516984
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid
SMILESC=C(C)C(=O)Nc1cc(OCC=Cc2ccccc2)c(/N=N/S(=O)(=O)O)cc1C
InChIInChI=1S/C20H21N3O5S/c1-14(2)20(24)21-17-13-19(18(12-15(17)3)22-23-29(25,26)27)28-11-7-10-16-8-5-4-6-9-16/h4-10,12-13H,1,11H2,2-3H3,(H,21,24)(H,25,26,27)/b10-7?,23-22+
InChIKeyQFFPAXZBAQLRNL-BCIFIMEESA-N
XLogP4.49
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid?
The IUPAC name of [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid (CID 72516984) is [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid.
What is the SMILES notation for [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid?
The canonical SMILES for [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid is C=C(C)C(=O)Nc1cc(OCC=Cc2ccccc2)c(/N=N/S(=O)(=O)O)cc1C.
What is the InChIKey of [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid?
The InChIKey is QFFPAXZBAQLRNL-BCIFIMEESA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14(2)20(24)21-17-13-19(18(12-15(17)3)22-23-29(25,26)27)28-11-7-10-16-8-5-4-6-9-16/h4-10,12-13H,1,11H2,2-3H3,(H,21,24)(H,25,26,27)/b10-7?,23-22+.
What are the key properties of [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid?
[5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid has a molecular weight of 415.47 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(2-methylprop-2-enoylamino)-2-(3-phenylprop-2-enoxy)phenyl]iminosulfamic acid is sourced from PubChem (CID 72516984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).