[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

C20H21BrN2O6S — CID 55322551

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Br)cc2)ccc1OC
InChIInChI=1S/C20H21BrN2O6S/c1-13(20(25)23-16-8-6-15(21)7-9-16)29-19(24)11-5-14-4-10-17(28-3)18(12-14)30(26,27)22-2/h4-13,22H,1-3H3,(H,23,25)/b11-5+
InChIKeyKFRBTNGVPKEDTA-VZUCSPMQSA-N
MW497.37 g/mol
LogP2.95
Rot. Bonds8

About [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 55322551) has the molecular formula C20H21BrN2O6S and a molecular weight of 497.37 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
PubChem CID55322551
Molecular FormulaC20H21BrN2O6S
Molecular Weight497.37 g/mol
Exact Mass496.03
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Br)cc2)ccc1OC
InChIInChI=1S/C20H21BrN2O6S/c1-13(20(25)23-16-8-6-15(21)7-9-16)29-19(24)11-5-14-4-10-17(28-3)18(12-14)30(26,27)22-2/h4-13,22H,1-3H3,(H,23,25)/b11-5+
InChIKeyKFRBTNGVPKEDTA-VZUCSPMQSA-N
XLogP2.95
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4187834
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 92755163
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55421358
[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 92775859
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32502775
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663506
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974481
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 31977934
N-[4-[(5-bromo-2-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965710

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (CID 55322551) is [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is CNS(=O)(=O)c1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Br)cc2)ccc1OC.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is KFRBTNGVPKEDTA-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H21BrN2O6S/c1-13(20(25)23-16-8-6-15(21)7-9-16)29-19(24)11-5-14-4-10-17(28-3)18(12-14)30(26,27)22-2/h4-13,22H,1-3H3,(H,23,25)/b11-5+.
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 497.37 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55322551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).