(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide

C19H20BrFN2O3S — CID 2087148

IUPAC(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H20BrFN2O3S/c1-3-23(4-2)27(25,26)16-9-5-14(6-10-16)7-12-19(24)22-18-11-8-15(20)13-17(18)21/h5-13H,3-4H2,1-2H3,(H,22,24)/b12-7+
InChIKeyKUHQGGOUSNQDRM-KPKJPENVSA-N
MW455.35 g/mol
LogP4.27
Rot. Bonds7

About (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide

(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 2087148) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID2087148
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H20BrFN2O3S/c1-3-23(4-2)27(25,26)16-9-5-14(6-10-16)7-12-19(24)22-18-11-8-15(20)13-17(18)21/h5-13H,3-4H2,1-2H3,(H,22,24)/b12-7+
InChIKeyKUHQGGOUSNQDRM-KPKJPENVSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 26536772
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CID 4783140
N-(4-bromophenyl)-1-[(4-methylphenyl)sulfonyl]cyclopropanecarboxamide
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N-(4-bromophenyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1141992
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonyl]propanamide
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N-(4-fluorophenyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}butanamide
CID 2136138
N-(4-bromo-2-fluorophenyl)-4-[methyl(phenylsulfonyl)amino]butanamide
CID 2216524
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 2318818
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 2711536
N-(4-bromophenyl)-3-[ethyl(phenyl)sulfamoyl]-4-fluorobenzamide
CID 3605573
N-(4-bromo-2-fluorophenyl)-5-(cyclopentylsulfamoyl)-2-fluorobenzamide
CID 4100500
N-(2-bromo-4,6-difluorophenyl)-5-[(sec-butylamino)sulfonyl]-2-fluorobenzamide
CID 4640233

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (CID 2087148) is (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is KUHQGGOUSNQDRM-KPKJPENVSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c1-3-23(4-2)27(25,26)16-9-5-14(6-10-16)7-12-19(24)22-18-11-8-15(20)13-17(18)21/h5-13H,3-4H2,1-2H3,(H,22,24)/b12-7+.
What are the key properties of (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 455.35 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2087148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).