4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide

C19H19F2NO3S — CID 6212939

IUPAC4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C19H19F2NO3S/c1-3-22(4-2)26(24,25)15-10-8-14(9-11-15)19(23)13-12-16-17(20)6-5-7-18(16)21/h5-13H,3-4H2,1-2H3/b13-12+
InChIKeyIBNBJPHTCZKWHD-OUKQBFOZSA-N
MW379.43 g/mol
LogP3.89
Rot. Bonds7

About 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide

4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 6212939) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
PubChem CID6212939
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C19H19F2NO3S/c1-3-22(4-2)26(24,25)15-10-8-14(9-11-15)19(23)13-12-16-17(20)6-5-7-18(16)21/h5-13H,3-4H2,1-2H3/b13-12+
InChIKeyIBNBJPHTCZKWHD-OUKQBFOZSA-N
XLogP3.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6175557
4-[3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 4650336
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
3-[4-(diethylsulfamoyl)phenyl]-N-(2,6-difluorophenyl)prop-2-enamide
CID 75618954
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018
[2-(2-fluorophenyl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705370
4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 52541406
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2330804
2-[[4-(diethylsulfamoyl)benzoyl]amino]ethyl 3-(3-fluorophenyl)prop-2-enoate
CID 3901481
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,6-difluorobenzamide
CID 51151532

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide (CID 6212939) is 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1.
What is the InChIKey of 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is IBNBJPHTCZKWHD-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-3-22(4-2)26(24,25)15-10-8-14(9-11-15)19(23)13-12-16-17(20)6-5-7-18(16)21/h5-13H,3-4H2,1-2H3/b13-12+.
What are the key properties of 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide?
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 379.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 6212939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).