About 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid
2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid (PubChem CID 22092776) has the molecular formula C19H20N4O6S
and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid |
|---|
| PubChem CID | 22092776 |
|---|
| Molecular Formula | C19H20N4O6S |
|---|
| Molecular Weight | 432.46 g/mol |
|---|
| Exact Mass | 432.11 |
|---|
| IUPAC Name | 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid |
|---|
| SMILES | C=N/C(=C\[N+](=O)[O-])Nc1cccc(-c2ccc(CC(NS(C)(=O)=O)C(=O)O)cc2)c1 |
|---|
| InChI | InChI=1S/C19H20N4O6S/c1-20-18(12-23(26)27)21-16-5-3-4-15(11-16)14-8-6-13(7-9-14)10-17(19(24)25)22-30(2,28)29/h3-9,11-12,17,21-22H,1,10H2,2H3,(H,24,25)/b18-12+ |
|---|
| InChIKey | RAANTLUOGPVQRV-LDADJPATSA-N |
|---|
| XLogP | 2.09 |
|---|
| TPSA | 151.00 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 432.46 |
| LogP ≤ 5 | 2.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid (CID 22092776) is 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid is C=N/C(=C\[N+](=O)[O-])Nc1cccc(-c2ccc(CC(NS(C)(=O)=O)C(=O)O)cc2)c1.
What is the InChIKey of 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid?
The InChIKey is RAANTLUOGPVQRV-LDADJPATSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-20-18(12-23(26)27)21-16-5-3-4-15(11-16)14-8-6-13(7-9-14)10-17(19(24)25)22-30(2,28)29/h3-9,11-12,17,21-22H,1,10H2,2H3,(H,24,25)/b18-12+.
What are the key properties of 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid?
2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid has a molecular weight of 432.46 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 22092776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).