(E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C21H25FN2O4S — CID 18200405

IUPAC(E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)/C=C/c2ccc(OC)c(F)c2)ccc1C
InChIInChI=1S/C21H25FN2O4S/c1-5-24(6-2)29(26,27)20-14-17(10-7-15(20)3)23-21(25)12-9-16-8-11-19(28-4)18(22)13-16/h7-14H,5-6H2,1-4H3,(H,23,25)/b12-9+
InChIKeyYSTKZIRJRMMQCD-FMIVXFBMSA-N
MW420.51 g/mol
LogP3.83
Rot. Bonds8

About (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 18200405) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID18200405
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name(E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)/C=C/c2ccc(OC)c(F)c2)ccc1C
InChIInChI=1S/C21H25FN2O4S/c1-5-24(6-2)29(26,27)20-14-17(10-7-15(20)3)23-21(25)12-9-16-8-11-19(28-4)18(22)13-16/h7-14H,5-6H2,1-4H3,(H,23,25)/b12-9+
InChIKeyYSTKZIRJRMMQCD-FMIVXFBMSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.83
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

(E)-3-(4-acetamidophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]prop-2-enamide
CID 31253612
(E)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 55340863
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
(E)-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55705863
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
(E)-N-(2-ethylindazol-6-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 47085701
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(E)-3-(2-cyanophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]prop-2-enamide
CID 55464461
2-(4-bromo-2-fluorophenoxy)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 25443427
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9106866
N-(5-acetamido-2-methoxyphenyl)-3-(diethylsulfamoyl)-4-methylbenzamide
CID 26243070

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 18200405) is (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)/C=C/c2ccc(OC)c(F)c2)ccc1C.
What is the InChIKey of (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is YSTKZIRJRMMQCD-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-5-24(6-2)29(26,27)20-14-17(10-7-15(20)3)23-21(25)12-9-16-8-11-19(28-4)18(22)13-16/h7-14H,5-6H2,1-4H3,(H,23,25)/b12-9+.
What are the key properties of (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 420.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18200405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).