(E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide

C23H27ClFN3O4S — CID 16562763

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2c(F)cccc2Cl)c1
InChIInChI=1S/C23H27ClFN3O4S/c1-3-28(4-2)33(30,31)17-8-10-22(27-12-14-32-15-13-27)21(16-17)26-23(29)11-9-18-19(24)6-5-7-20(18)25/h5-11,16H,3-4,12-15H2,1-2H3,(H,26,29)/b11-9+
InChIKeyCKEONJVORIWULS-PKNBQFBNSA-N
MW496.00 g/mol
LogP4.00
Rot. Bonds8

About (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 16562763) has the molecular formula C23H27ClFN3O4S and a molecular weight of 496.00 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide
PubChem CID16562763
Molecular FormulaC23H27ClFN3O4S
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2c(F)cccc2Cl)c1
InChIInChI=1S/C23H27ClFN3O4S/c1-3-28(4-2)33(30,31)17-8-10-22(27-12-14-32-15-13-27)21(16-17)26-23(29)11-9-18-19(24)6-5-7-20(18)25/h5-11,16H,3-4,12-15H2,1-2H3,(H,26,29)/b11-9+
InChIKeyCKEONJVORIWULS-PKNBQFBNSA-N
XLogP4.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-3-phenylprop-2-enamide
CID 4797773
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 4810870
(E)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 6219257
(2E,4E)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]hexa-2,4-dienamide
CID 18168362
3-(2-chlorophenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3529783
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-3,3-dimethylbutanamide
CID 3602856
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-methoxyacetamide
CID 24656898
2-chloro-5-(diethylsulfamoyl)-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)benzamide
CID 3584182
N-(5-chloro-2-morpholin-4-ylphenyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27828142
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-propan-2-ylsulfanylacetamide
CID 30841717
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 16546078
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]oxane-4-carboxamide
CID 30970754

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide (CID 16562763) is (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2c(F)cccc2Cl)c1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide?
The InChIKey is CKEONJVORIWULS-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H27ClFN3O4S/c1-3-28(4-2)33(30,31)17-8-10-22(27-12-14-32-15-13-27)21(16-17)26-23(29)11-9-18-19(24)6-5-7-20(18)25/h5-11,16H,3-4,12-15H2,1-2H3,(H,26,29)/b11-9+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 496.00 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 16562763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).