3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide

C23H27FN2O3S — CID 55919861

IUPAC3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(Cc1ccccc1F)C(=O)C=Cc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C23H27FN2O3S/c1-4-17-25(18-20-9-7-8-10-22(20)24)23(27)16-13-19-11-14-21(15-12-19)30(28,29)26(5-2)6-3/h4,7-16H,1,5-6,17-18H2,2-3H3
InChIKeyPJZMLGXFWBDJLN-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.08
Rot. Bonds10

About 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide

3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide (PubChem CID 55919861) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide
PubChem CID55919861
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(Cc1ccccc1F)C(=O)C=Cc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C23H27FN2O3S/c1-4-17-25(18-20-9-7-8-10-22(20)24)23(27)16-13-19-11-14-21(15-12-19)30(28,29)26(5-2)6-3/h4,7-16H,1,5-6,17-18H2,2-3H3
InChIKeyPJZMLGXFWBDJLN-UHFFFAOYSA-N
XLogP4.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 60611760
N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 76879026
N-cyclopropyl-4-[(E)-3-[(2-fluorophenyl)methyl-prop-2-enylamino]-3-oxoprop-1-enyl]benzamide
CID 98883480
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-ethyl-N-phenylprop-2-enamide
CID 16558543
N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
CID 84571244
3-[4-(diethylsulfamoyl)phenyl]-N-(2,6-difluorophenyl)prop-2-enamide
CID 75618954
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 38273268
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034
(E)-N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 52726416
5-(diethylsulfamoyl)-2-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 17411092
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
(E)-N-cyclopentyl-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17468520

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide (CID 55919861) is 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide is C=CCN(Cc1ccccc1F)C(=O)C=Cc1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is PJZMLGXFWBDJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-4-17-25(18-20-9-7-8-10-22(20)24)23(27)16-13-19-11-14-21(15-12-19)30(28,29)26(5-2)6-3/h4,7-16H,1,5-6,17-18H2,2-3H3.
What are the key properties of 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide?
3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 430.55 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylsulfamoyl)phenyl]-N-[(2-fluorophenyl)methyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 55919861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).