(E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid

C16H15NO5S — CID 805419

IUPAC(E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO5S/c1-22-14-6-8-15(9-7-14)23(20,21)17-13-4-2-3-12(11-13)5-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-5+
InChIKeyUXTSMZTXAZRNPH-BJMVGYQFSA-N
MW333.37 g/mol
LogP2.59
Rot. Bonds6

About (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 805419) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID805419
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO5S/c1-22-14-6-8-15(9-7-14)23(20,21)17-13-4-2-3-12(11-13)5-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-5+
InChIKeyUXTSMZTXAZRNPH-BJMVGYQFSA-N
XLogP2.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-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 (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 805419) is (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid is COc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is UXTSMZTXAZRNPH-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-22-14-6-8-15(9-7-14)23(20,21)17-13-4-2-3-12(11-13)5-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-5+.
What are the key properties of (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 805419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).