3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide

C22H23BrN4O5S — CID 54782897

IUPAC3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1Br
InChIInChI=1S/C22H23BrN4O5S/c1-3-4-11-32-19-10-5-15(12-18(19)23)22(28)26-16-6-8-17(9-7-16)33(29,30)27-20-13-21(31-2)25-14-24-20/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyWIARCAYCPMNKLA-UHFFFAOYSA-N
MW535.42 g/mol
LogP4.48
Rot. Bonds10

About 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide

3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide (PubChem CID 54782897) has the molecular formula C22H23BrN4O5S and a molecular weight of 535.42 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
PubChem CID54782897
Molecular FormulaC22H23BrN4O5S
Molecular Weight535.42 g/mol
Exact Mass534.06
IUPAC Name3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1Br
InChIInChI=1S/C22H23BrN4O5S/c1-3-4-11-32-19-10-5-15(12-18(19)23)22(28)26-16-6-8-17(9-7-16)33(29,30)27-20-13-21(31-2)25-14-24-20/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyWIARCAYCPMNKLA-UHFFFAOYSA-N
XLogP4.48
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 5165415
2-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 54782829
4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 54783344
4-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 3917847
3-bromo-N-[4-(phenylsulfamoyl)phenyl]-4-propoxybenzamide
CID 17342662
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 54783300
3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 90479890
5-bromo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methylbutoxy)benzamide
CID 54782861
4-butoxy-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 4936152
4-butoxy-3-methoxy-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 9219667
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide (CID 54782897) is 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide?
The InChIKey is WIARCAYCPMNKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O5S/c1-3-4-11-32-19-10-5-15(12-18(19)23)22(28)26-16-6-8-17(9-7-16)33(29,30)27-20-13-21(31-2)25-14-24-20/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide?
3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 535.42 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 54782897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).