2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate

C22H25FN2O5S — CID 2330804

IUPAC2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-3-25(4-2)31(28,29)20-11-9-18(10-12-20)22(27)24-14-15-30-21(26)13-8-17-6-5-7-19(23)16-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,27)/b13-8+
InChIKeyOECSCSKSLQYAAL-MDWZMJQESA-N
MW448.52 g/mol
LogP2.84
Rot. Bonds10

About 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate

2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 2330804) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID2330804
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-3-25(4-2)31(28,29)20-11-9-18(10-12-20)22(27)24-14-15-30-21(26)13-8-17-6-5-7-19(23)16-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,27)/b13-8+
InChIKeyOECSCSKSLQYAAL-MDWZMJQESA-N
XLogP2.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 3-(3-fluorophenyl)prop-2-enoate
CID 3901481
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7760313
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-fluorobenzamide
CID 7603385
[2-(3-fluoroanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 55303991
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213055
(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815996
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021412
N-[4-(diethylsulfamoyl)phenyl]-3-fluorobenzamide
CID 3643564
N-[4-(diethylsulfamoyl)phenyl]-2-[(Z)-(3-fluorophenyl)methylideneamino]oxyacetamide
CID 7704407
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6212939

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate (CID 2330804) is 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is OECSCSKSLQYAAL-MDWZMJQESA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-3-25(4-2)31(28,29)20-11-9-18(10-12-20)22(27)24-14-15-30-21(26)13-8-17-6-5-7-19(23)16-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,27)/b13-8+.
What are the key properties of 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate?
2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 448.52 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2330804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).