(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid

C17H17NO4S — CID 22492494

IUPAC(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIInChI=1S/C17H17NO4S/c19-17(20)10-9-15-7-4-8-16(13-15)23(21,22)18-12-11-14-5-2-1-3-6-14/h1-10,13,18H,11-12H2,(H,19,20)/b10-9+
InChIKeyLHNTULKNFPHIJN-MDZDMXLPSA-N
MW331.39 g/mol
LogP2.31
Rot. Bonds7

About (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 22492494) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID22492494
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIInChI=1S/C17H17NO4S/c19-17(20)10-9-15-7-4-8-16(13-15)23(21,22)18-12-11-14-5-2-1-3-6-14/h1-10,13,18H,11-12H2,(H,19,20)/b10-9+
InChIKeyLHNTULKNFPHIJN-MDZDMXLPSA-N
XLogP2.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(2-phenylethylsulfamoyl)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

Related Compounds

3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 67019612
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
3-[3-[[3-(methylamino)-3-oxopropyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 76927143
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide
CID 159114117
[3-(2-phenylethylsulfamoyl)phenyl]boronic acid
CID 86039072
3-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019525
3-(hydrazinecarbonyl)-N-(2-phenylethyl)benzenesulfonamide
CID 100656698
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid (CID 22492494) is (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(S(=O)(=O)NCCc2ccccc2)c1.
What is the InChIKey of (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is LHNTULKNFPHIJN-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-17(20)10-9-15-7-4-8-16(13-15)23(21,22)18-12-11-14-5-2-1-3-6-14/h1-10,13,18H,11-12H2,(H,19,20)/b10-9+.
What are the key properties of (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22492494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).