4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide

C18H20BrN3O4S — CID 24980485

IUPAC4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide
SMILESCC(NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-12(13-4-8-16(9-5-13)27(20,25)26)22-17(23)10-11-21-18(24)14-2-6-15(19)7-3-14/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKeyURDVWQDUDWXOFG-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.09
Rot. Bonds7

About 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide

4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide (PubChem CID 24980485) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide
PubChem CID24980485
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide
SMILESCC(NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-12(13-4-8-16(9-5-13)27(20,25)26)22-17(23)10-11-21-18(24)14-2-6-15(19)7-3-14/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKeyURDVWQDUDWXOFG-UHFFFAOYSA-N
XLogP2.09
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide (CID 24980485) is 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide is CC(NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide?
The InChIKey is URDVWQDUDWXOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-12(13-4-8-16(9-5-13)27(20,25)26)22-17(23)10-11-21-18(24)14-2-6-15(19)7-3-14/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26).
What are the key properties of 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide?
4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide has a molecular weight of 454.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide is sourced from PubChem (CID 24980485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).