(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide

C22H21FN2O3S2 — CID 46553076

IUPAC(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)/C=C/c1ccc(-c2ccccc2F)s1
InChIInChI=1S/C22H21FN2O3S2/c1-25(2)30(27,28)21-10-6-3-7-16(21)15-24-22(26)14-12-17-11-13-20(29-17)18-8-4-5-9-19(18)23/h3-14H,15H2,1-2H3,(H,24,26)/b14-12+
InChIKeyOYYPSAOXEZFNAE-WYMLVPIESA-N
MW444.55 g/mol
LogP4.13
Rot. Bonds7

About (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide

(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 46553076) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID46553076
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC Name(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)/C=C/c1ccc(-c2ccccc2F)s1
InChIInChI=1S/C22H21FN2O3S2/c1-25(2)30(27,28)21-10-6-3-7-16(21)15-24-22(26)14-12-17-11-13-20(29-17)18-8-4-5-9-19(18)23/h3-14H,15H2,1-2H3,(H,24,26)/b14-12+
InChIKeyOYYPSAOXEZFNAE-WYMLVPIESA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]ethyl]-2-methylpropanamide
CID 36801314
(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide
CID 41266696
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-methylbut-2-enamide
CID 47143995
(E)-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 98910939
3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide
CID 33098154
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methoxy-N-methylprop-2-enamide
CID 47153642
(E)-3-(3-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 24614000
(E)-3-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 24608482
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 46564232
(Z)-N-(2,3-difluorophenyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 68715960
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(1R)-1-(2-fluorophenyl)ethyl]urea
CID 30271365
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(1S)-1-(2-fluorophenyl)ethyl]urea
CID 30271369

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide (CID 46553076) is (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide is CN(C)S(=O)(=O)c1ccccc1CNC(=O)/C=C/c1ccc(-c2ccccc2F)s1.
What is the InChIKey of (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is OYYPSAOXEZFNAE-WYMLVPIESA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c1-25(2)30(27,28)21-10-6-3-7-16(21)15-24-22(26)14-12-17-11-13-20(29-17)18-8-4-5-9-19(18)23/h3-14H,15H2,1-2H3,(H,24,26)/b14-12+.
What are the key properties of (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 444.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 46553076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).