N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide

C23H20FN3O4S — CID 26826500

IUPACN-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccccc1F)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H20FN3O4S/c24-21-12-5-4-9-18(21)13-14-22(28)26-27-23(29)19-10-6-11-20(15-19)32(30,31)25-16-17-7-2-1-3-8-17/h1-15,25H,16H2,(H,26,28)(H,27,29)/b14-13+
InChIKeyFAOAVWGCFALWMZ-BUHFOSPRSA-N
MW453.50 g/mol
LogP2.78
Rot. Bonds7

About N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide

N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 26826500) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID26826500
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC NameN-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccccc1F)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H20FN3O4S/c24-21-12-5-4-9-18(21)13-14-22(28)26-27-23(29)19-10-6-11-20(15-19)32(30,31)25-16-17-7-2-1-3-8-17/h1-15,25H,16H2,(H,26,28)(H,27,29)/b14-13+
InChIKeyFAOAVWGCFALWMZ-BUHFOSPRSA-N
XLogP2.78
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide 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

N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 43016972
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
N-[2-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 27690298
N-benzyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 27690215
N-benzyl-3-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26247665
N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26587155
N-benzyl-3-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 24502761
N-(3-aminobutyl)-3-(benzylsulfamoyl)benzamide;hydrochloride
CID 119497312
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
N-[3-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 26826496
N-[2-[[3-(benzylsulfamoyl)benzoyl]amino]ethyl]-2-chlorobenzamide
CID 55659262
3-(benzylsulfamoyl)-N-(2-thiophen-2-ylethyl)benzamide
CID 27770474

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide (CID 26826500) is N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide is O=C(/C=C/c1ccccc1F)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is FAOAVWGCFALWMZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c24-21-12-5-4-9-18(21)13-14-22(28)26-27-23(29)19-10-6-11-20(15-19)32(30,31)25-16-17-7-2-1-3-8-17/h1-15,25H,16H2,(H,26,28)(H,27,29)/b14-13+.
What are the key properties of N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide?
N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 453.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 26826500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).