(E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide

C20H22BrFN2O3S — CID 33452979

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C20H22BrFN2O3S/c1-14(2)24-28(26,27)13-17-6-4-3-5-16(17)12-23-20(25)10-7-15-11-18(21)8-9-19(15)22/h3-11,14,24H,12-13H2,1-2H3,(H,23,25)/b10-7+
InChIKeyANENEBHKCKJFGY-JXMROGBWSA-N
MW469.38 g/mol
LogP3.75
Rot. Bonds8

About (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 33452979) has the molecular formula C20H22BrFN2O3S and a molecular weight of 469.38 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID33452979
Molecular FormulaC20H22BrFN2O3S
Molecular Weight469.38 g/mol
Exact Mass468.05
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C20H22BrFN2O3S/c1-14(2)24-28(26,27)13-17-6-4-3-5-16(17)12-23-20(25)10-7-15-11-18(21)8-9-19(15)22/h3-11,14,24H,12-13H2,1-2H3,(H,23,25)/b10-7+
InChIKeyANENEBHKCKJFGY-JXMROGBWSA-N
XLogP3.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (CID 33452979) is (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is ANENEBHKCKJFGY-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22BrFN2O3S/c1-14(2)24-28(26,27)13-17-6-4-3-5-16(17)12-23-20(25)10-7-15-11-18(21)8-9-19(15)22/h3-11,14,24H,12-13H2,1-2H3,(H,23,25)/b10-7+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 469.38 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 33452979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).