(E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C21H16ClFN2O5S — CID 86573038

IUPAC(E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2F)cc1
InChIInChI=1S/C21H16ClFN2O5S/c22-16-2-1-3-17(21(16)23)25-31(29,30)15-8-6-14(7-9-15)24-20(28)11-5-13-4-10-18(26)19(27)12-13/h1-12,25-27H,(H,24,28)/b11-5+
InChIKeyALUBFVJBPGCYQS-VZUCSPMQSA-N
MW462.89 g/mol
LogP4.34
Rot. Bonds6

About (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 86573038) has the molecular formula C21H16ClFN2O5S and a molecular weight of 462.89 g/mol. Its IUPAC name is (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID86573038
Molecular FormulaC21H16ClFN2O5S
Molecular Weight462.89 g/mol
Exact Mass462.05
IUPAC Name(E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2F)cc1
InChIInChI=1S/C21H16ClFN2O5S/c22-16-2-1-3-17(21(16)23)25-31(29,30)15-8-6-14(7-9-15)24-20(28)11-5-13-4-10-18(26)19(27)12-13/h1-12,25-27H,(H,24,28)/b11-5+
InChIKeyALUBFVJBPGCYQS-VZUCSPMQSA-N
XLogP4.34
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide 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

CID 86573545
CID 86573545
CID 71578570
CID 71578570
CID 86573035
CID 86573035
CID 86573042
CID 86573042
CID 86573851
CID 86573851
CID 86573884
CID 86573884
CID 86573886
CID 86573886
CID 15049703
CID 15049703
CID 45269329
CID 45269329
CID 86573041
CID 86573041
CID 86573885
CID 86573885
CID 86574328
CID 86574328

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 86573038) is (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2F)cc1.
What is the InChIKey of (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is ALUBFVJBPGCYQS-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H16ClFN2O5S/c22-16-2-1-3-17(21(16)23)25-31(29,30)15-8-6-14(7-9-15)24-20(28)11-5-13-4-10-18(26)19(27)12-13/h1-12,25-27H,(H,24,28)/b11-5+.
What are the key properties of (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 462.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 86573038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).