2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid

C22H20N2O4S — CID 2855210

IUPAC2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2O4S/c25-22(26)20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-29(27,28)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)(H,25,26)
InChIKeyMCVOUYZQTUNKFM-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.11
Rot. Bonds7

About 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid

2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid (PubChem CID 2855210) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid
PubChem CID2855210
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2O4S/c25-22(26)20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-29(27,28)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)(H,25,26)
InChIKeyMCVOUYZQTUNKFM-UHFFFAOYSA-N
XLogP3.11
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid (CID 2855210) is 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid?
The InChIKey is MCVOUYZQTUNKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-22(26)20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-29(27,28)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid?
2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid has a molecular weight of 408.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzenesulfonamido(phenyl)methylidene]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2855210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).