[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate

C19H20N2O5S2 — CID 59207486

IUPAC[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCNS(C)(=O)=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C19H20N2O5S2/c1-14(22)26-21-18(12-13-20-28(2,24)25)19(23)15-8-10-17(11-9-15)27-16-6-4-3-5-7-16/h3-11,20H,12-13H2,1-2H3/b21-18+
InChIKeyGFVASTHBIVTXIK-DYTRJAOYSA-N
MW420.51 g/mol
LogP2.88
Rot. Bonds9

About [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate

[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate (PubChem CID 59207486) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
PubChem CID59207486
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCNS(C)(=O)=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C19H20N2O5S2/c1-14(22)26-21-18(12-13-20-28(2,24)25)19(23)15-8-10-17(11-9-15)27-16-6-4-3-5-7-16/h3-11,20H,12-13H2,1-2H3/b21-18+
InChIKeyGFVASTHBIVTXIK-DYTRJAOYSA-N
XLogP2.88
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate 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 [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate (CID 59207486) is [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate is CC(=O)O/N=C(\CCNS(C)(=O)=O)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate?
The InChIKey is GFVASTHBIVTXIK-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-14(22)26-21-18(12-13-20-28(2,24)25)19(23)15-8-10-17(11-9-15)27-16-6-4-3-5-7-16/h3-11,20H,12-13H2,1-2H3/b21-18+.
What are the key properties of [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate?
[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate has a molecular weight of 420.51 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate is sourced from PubChem (CID 59207486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).