2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid

C17H17N3O4S — CID 143036031

IUPAC2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid
SMILESCc1ccc(/C(C=C(N)C(=O)O)=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H17N3O4S/c1-11-2-4-12(5-3-11)16(10-15(18)17(21)22)20-13-6-8-14(9-7-13)25(19,23)24/h2-10H,18H2,1H3,(H,21,22)(H2,19,23,24)/b15-10?,20-16+
InChIKeyXMDZSXMVDRKJNI-LBOFHZSUSA-N
MW359.41 g/mol
LogP1.69
Rot. Bonds5

About 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid

2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid (PubChem CID 143036031) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid
PubChem CID143036031
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid
SMILESCc1ccc(/C(C=C(N)C(=O)O)=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H17N3O4S/c1-11-2-4-12(5-3-11)16(10-15(18)17(21)22)20-13-6-8-14(9-7-13)25(19,23)24/h2-10H,18H2,1H3,(H,21,22)(H2,19,23,24)/b15-10?,20-16+
InChIKeyXMDZSXMVDRKJNI-LBOFHZSUSA-N
XLogP1.69
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid?
The IUPAC name of 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid (CID 143036031) is 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid?
The canonical SMILES for 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid is Cc1ccc(/C(C=C(N)C(=O)O)=N/c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid?
The InChIKey is XMDZSXMVDRKJNI-LBOFHZSUSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-2-4-12(5-3-11)16(10-15(18)17(21)22)20-13-6-8-14(9-7-13)25(19,23)24/h2-10H,18H2,1H3,(H,21,22)(H2,19,23,24)/b15-10?,20-16+.
What are the key properties of 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid?
2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid has a molecular weight of 359.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid is sourced from PubChem (CID 143036031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).