3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide

C21H24FN3O4S — CID 46486254

IUPAC3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cc(C(N)=O)cc(F)c2C)cc1
InChIInChI=1S/C21H24FN3O4S/c1-4-25(5-2)30(28,29)17-9-6-15(7-10-17)8-11-20(26)24-19-13-16(21(23)27)12-18(22)14(19)3/h6-13H,4-5H2,1-3H3,(H2,23,27)(H,24,26)/b11-8+
InChIKeyBFGSJXCQNNRDIB-DHZHZOJOSA-N
MW433.51 g/mol
LogP2.92
Rot. Bonds8

About 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide

3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide (PubChem CID 46486254) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
PubChem CID46486254
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cc(C(N)=O)cc(F)c2C)cc1
InChIInChI=1S/C21H24FN3O4S/c1-4-25(5-2)30(28,29)17-9-6-15(7-10-17)8-11-20(26)24-19-13-16(21(23)27)12-18(22)14(19)3/h6-13H,4-5H2,1-3H3,(H2,23,27)(H,24,26)/b11-8+
InChIKeyBFGSJXCQNNRDIB-DHZHZOJOSA-N
XLogP2.92
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylsulfamoyl)phenyl]-N-(2,6-difluorophenyl)prop-2-enamide
CID 75618954
3-[4-(diethylsulfamoyl)phenyl]-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 55812028
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 78783898
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 46551494
N-(5-acetamido-2-chlorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 55916341
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 16545693
3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-1-benzofuran-2-carboxamide
CID 16566807
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685102
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7760313

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide (CID 46486254) is 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cc(C(N)=O)cc(F)c2C)cc1.
What is the InChIKey of 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide?
The InChIKey is BFGSJXCQNNRDIB-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-4-25(5-2)30(28,29)17-9-6-15(7-10-17)8-11-20(26)24-19-13-16(21(23)27)12-18(22)14(19)3/h6-13H,4-5H2,1-3H3,(H2,23,27)(H,24,26)/b11-8+.
What are the key properties of 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide?
3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide has a molecular weight of 433.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 46486254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).