4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C21H18FNO4S — CID 4874909

IUPAC4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2ccc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C21H18FNO4S/c1-23(2)28(25,26)19-11-5-15(6-12-19)20(24)13-9-18-10-14-21(27-18)16-3-7-17(22)8-4-16/h3-14H,1-2H3
InChIKeyNZORMDXWJGYPCK-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.23
Rot. Bonds6

About 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4874909) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4874909
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2ccc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C21H18FNO4S/c1-23(2)28(25,26)19-11-5-15(6-12-19)20(24)13-9-18-10-14-21(27-18)16-3-7-17(22)8-4-16/h3-14H,1-2H3
InChIKeyNZORMDXWJGYPCK-UHFFFAOYSA-N
XLogP4.23
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-en-1-one
CID 2873345
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 55353370
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528869
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 3124816
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
N,N-dimethyl-4-[3-(2,4,5-trimethylphenyl)prop-2-enoyl]benzenesulfonamide
CID 74252367
(E)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enoate
CID 7128748
3-[5-(4-fluorophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 4094225

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 4874909) is 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2ccc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NZORMDXWJGYPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-23(2)28(25,26)19-11-5-15(6-12-19)20(24)13-9-18-10-14-21(27-18)16-3-7-17(22)8-4-16/h3-14H,1-2H3.
What are the key properties of 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 399.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4874909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).