(E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide

C18H20BrN3O5S — CID 2104502

IUPAC(E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C18H20BrN3O5S/c1-2-3-12-20-18(24)22-28(25,26)15-8-4-13(5-9-15)21-17(23)11-7-14-6-10-16(19)27-14/h4-11H,2-3,12H2,1H3,(H,21,23)(H2,20,22,24)/b11-7+
InChIKeyLDUQPJXNVRUEPI-YRNVUSSQSA-N
MW470.35 g/mol
LogP3.48
Rot. Bonds8

About (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 2104502) has the molecular formula C18H20BrN3O5S and a molecular weight of 470.35 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide
PubChem CID2104502
Molecular FormulaC18H20BrN3O5S
Molecular Weight470.35 g/mol
Exact Mass469.03
IUPAC Name(E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C18H20BrN3O5S/c1-2-3-12-20-18(24)22-28(25,26)15-8-4-13(5-9-15)21-17(23)11-7-14-6-10-16(19)27-14/h4-11H,2-3,12H2,1H3,(H,21,23)(H2,20,22,24)/b11-7+
InChIKeyLDUQPJXNVRUEPI-YRNVUSSQSA-N
XLogP3.48
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromofuran-2-yl)-N-(4-ethylsulfonylphenyl)prop-2-enamide
CID 46693671
3-(5-bromofuran-2-yl)-N-[4-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 47093671
(E)-3-(5-bromofuran-2-yl)-N-(4-chlorophenyl)prop-2-enamide
CID 2666173
(E)-3-(5-bromofuran-2-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 2319129
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide
CID 13224121
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
(E)-3-(5-bromofuran-2-yl)-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 26756004

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide (CID 2104502) is (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide is CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Br)o2)cc1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is LDUQPJXNVRUEPI-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H20BrN3O5S/c1-2-3-12-20-18(24)22-28(25,26)15-8-4-13(5-9-15)21-17(23)11-7-14-6-10-16(19)27-14/h4-11H,2-3,12H2,1H3,(H,21,23)(H2,20,22,24)/b11-7+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 470.35 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-N-[4-(butylcarbamoylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2104502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).