4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C25H21BrN4O3S — CID 141204469

IUPAC4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(CC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN4O3S/c26-20-9-7-19(8-10-20)24(31)17-23(18-5-2-1-3-6-18)29-21-11-13-22(14-12-21)34(32,33)30-25-27-15-4-16-28-25/h1-16,23,29H,17H2,(H,27,28,30)
InChIKeyKRHRZKPKYYSRBB-UHFFFAOYSA-N
MW537.44 g/mol
LogP5.47
Rot. Bonds9

About 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 141204469) has the molecular formula C25H21BrN4O3S and a molecular weight of 537.44 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID141204469
Molecular FormulaC25H21BrN4O3S
Molecular Weight537.44 g/mol
Exact Mass536.05
IUPAC Name4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(CC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN4O3S/c26-20-9-7-19(8-10-20)24(31)17-23(18-5-2-1-3-6-18)29-21-11-13-22(14-12-21)34(32,33)30-25-27-15-4-16-28-25/h1-16,23,29H,17H2,(H,27,28,30)
InChIKeyKRHRZKPKYYSRBB-UHFFFAOYSA-N
XLogP5.47
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
4-[5-(4-bromophenyl)-4-imino-3-[(Z)-(4-oxo-4-phenylbutan-2-ylidene)amino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645431
4-((5-Oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)amino)benzenesulfonamide
CID 145953493
4-({[(3-bromobenzoyl)amino]carbothioyl}amino)-N-(2-pyrimidinyl)benzenesulfonamide
CID 1816923
2''-Sulfamoyl-biphenyl-4-carboxylic acid [2-(5-bromo-pyridin-2-ylcarbamoyl)-phenyl]-amide
CID 9959268
2-phenyl-N-(4-(2-(4-sulfamoylphenylamino)pyrimidin-4-yl)phenyl)acetamide
CID 11568801
2-bromo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1084464
5-Bromo-N-[4-(pyrimidin-2-ylsulfamoyl)-phenyl]-nicotinamide
CID 1084477
2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide
CID 1371168
2-[(4-fluorophenyl)sulfonylamino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2336857
N'-(5-bromo-2-pyridinyl)-N-phenyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
CID 10211260
2-benzamido-N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]butanediamide
CID 44393290

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 141204469) is 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is O=C(CC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is KRHRZKPKYYSRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O3S/c26-20-9-7-19(8-10-20)24(31)17-23(18-5-2-1-3-6-18)29-21-11-13-22(14-12-21)34(32,33)30-25-27-15-4-16-28-25/h1-16,23,29H,17H2,(H,27,28,30).
What are the key properties of 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 537.44 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 141204469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).