3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide

C20H22FN3O4S — CID 33329912

IUPAC3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C20H22FN3O4S/c1-14-3-7-16(13-18(14)21)20(26)24-12-11-23-19(25)10-6-15-4-8-17(9-5-15)29(27,28)22-2/h3-10,13,22H,11-12H2,1-2H3,(H,23,25)(H,24,26)/b10-6+
InChIKeyKJVWXCUIKSJESP-UXBLZVDNSA-N
MW419.48 g/mol
LogP1.60
Rot. Bonds8

About 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide (PubChem CID 33329912) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide
PubChem CID33329912
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C20H22FN3O4S/c1-14-3-7-16(13-18(14)21)20(26)24-12-11-23-19(25)10-6-15-4-8-17(9-5-15)29(27,28)22-2/h3-10,13,22H,11-12H2,1-2H3,(H,23,25)(H,24,26)/b10-6+
InChIKeyKJVWXCUIKSJESP-UXBLZVDNSA-N
XLogP1.60
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[2-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]ethyl]-4-methylbenzamide
CID 24666950
N-[2-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide
CID 38826839
N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide
CID 33326222
(E)-N-[2-(3-chlorophenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 34406222
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
3-fluoro-N-[2-[[(E)-3-(2-fluorophenyl)but-2-enoyl]amino]ethyl]-4-methylbenzamide
CID 97435173
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide (CID 33329912) is 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide?
The InChIKey is KJVWXCUIKSJESP-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-14-3-7-16(13-18(14)21)20(26)24-12-11-23-19(25)10-6-15-4-8-17(9-5-15)29(27,28)22-2/h3-10,13,22H,11-12H2,1-2H3,(H,23,25)(H,24,26)/b10-6+.
What are the key properties of 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide has a molecular weight of 419.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide is sourced from PubChem (CID 33329912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).