methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate

C17H16FN3O4S — CID 163249468

IUPACmethyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=N\c1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4S/c1-25-17(22)15(19)10-16(11-2-4-12(18)5-3-11)21-13-6-8-14(9-7-13)26(20,23)24/h2-10H,19H2,1H3,(H2,20,23,24)/b15-10-,21-16+
InChIKeySMVDQYXZBDRNQV-UYMNGPPQSA-N
MW377.40 g/mol
LogP1.61
Rot. Bonds5

About methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate

methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate (PubChem CID 163249468) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate
PubChem CID163249468
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Namemethyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=N\c1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4S/c1-25-17(22)15(19)10-16(11-2-4-12(18)5-3-11)21-13-6-8-14(9-7-13)26(20,23)24/h2-10H,19H2,1H3,(H2,20,23,24)/b15-10-,21-16+
InChIKeySMVDQYXZBDRNQV-UYMNGPPQSA-N
XLogP1.61
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate (CID 163249468) is methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate is COC(=O)/C(N)=C/C(=N\c1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate?
The InChIKey is SMVDQYXZBDRNQV-UYMNGPPQSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-25-17(22)15(19)10-16(11-2-4-12(18)5-3-11)21-13-6-8-14(9-7-13)26(20,23)24/h2-10H,19H2,1H3,(H2,20,23,24)/b15-10-,21-16+.
What are the key properties of methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate?
methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate has a molecular weight of 377.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-4-(4-fluorophenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoate is sourced from PubChem (CID 163249468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).