4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide

C21H21BrN4O4S — CID 19202578

IUPAC4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(Br)c1
InChIInChI=1S/C21H21BrN4O4S/c1-15-5-10-19(18(22)14-15)30-13-2-4-20(27)25-16-6-8-17(9-7-16)31(28,29)26-21-23-11-3-12-24-21/h3,5-12,14H,2,4,13H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyRNFNHFZVAPHBDC-UHFFFAOYSA-N
MW505.39 g/mol
LogP4.15
Rot. Bonds9

About 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide

4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 19202578) has the molecular formula C21H21BrN4O4S and a molecular weight of 505.39 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
PubChem CID19202578
Molecular FormulaC21H21BrN4O4S
Molecular Weight505.39 g/mol
Exact Mass504.05
IUPAC Name4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(Br)c1
InChIInChI=1S/C21H21BrN4O4S/c1-15-5-10-19(18(22)14-15)30-13-2-4-20(27)25-16-6-8-17(9-7-16)31(28,29)26-21-23-11-3-12-24-21/h3,5-12,14H,2,4,13H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyRNFNHFZVAPHBDC-UHFFFAOYSA-N
XLogP4.15
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
CID 19202098
4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19202635
4-(2,4-dichlorophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 3568718
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
4-(3-methyl-4-propan-2-ylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 2072355
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 19205989
3-(4-butoxy-3-ethoxyphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19236968
propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
CID 19201851
2-(4-methylphenyl)sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 6493238
4-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 19201641
4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19202501
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (CID 19202578) is 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The InChIKey is RNFNHFZVAPHBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4S/c1-15-5-10-19(18(22)14-15)30-13-2-4-20(27)25-16-6-8-17(9-7-16)31(28,29)26-21-23-11-3-12-24-21/h3,5-12,14H,2,4,13H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 505.39 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 19202578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).