(Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid

C17H15NO5S — CID 159748822

IUPAC(Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid
SMILESNc1ccc(S(=O)(=O)c2ccc(CC(=O)/C=C\C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO5S/c18-13-3-8-16(9-4-13)24(22,23)15-6-1-12(2-7-15)11-14(19)5-10-17(20)21/h1-10H,11,18H2,(H,20,21)/b10-5-
InChIKeyNDJSKEPMEAUYPI-YHYXMXQVSA-N
MW345.38 g/mol
LogP1.85
Rot. Bonds6

About (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid

(Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid (PubChem CID 159748822) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid
PubChem CID159748822
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name(Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid
SMILESNc1ccc(S(=O)(=O)c2ccc(CC(=O)/C=C\C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO5S/c18-13-3-8-16(9-4-13)24(22,23)15-6-1-12(2-7-15)11-14(19)5-10-17(20)21/h1-10H,11,18H2,(H,20,21)/b10-5-
InChIKeyNDJSKEPMEAUYPI-YHYXMXQVSA-N
XLogP1.85
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic 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 (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid?
The IUPAC name of (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid (CID 159748822) is (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid.
What is the SMILES notation for (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid?
The canonical SMILES for (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid is Nc1ccc(S(=O)(=O)c2ccc(CC(=O)/C=C\C(=O)O)cc2)cc1.
What is the InChIKey of (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid?
The InChIKey is NDJSKEPMEAUYPI-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H15NO5S/c18-13-3-8-16(9-4-13)24(22,23)15-6-1-12(2-7-15)11-14(19)5-10-17(20)21/h1-10H,11,18H2,(H,20,21)/b10-5-.
What are the key properties of (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid?
(Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid has a molecular weight of 345.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid is sourced from PubChem (CID 159748822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).