2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

C21H21BrN4O6S — CID 4026517

IUPAC2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)nc(OC)n1
InChIInChI=1S/C21H21BrN4O6S/c1-13-10-15(6-9-17(13)22)32-12-19(27)23-14-4-7-16(8-5-14)33(28,29)26-18-11-20(30-2)25-21(24-18)31-3/h4-11H,12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyUONRUMNNRMARFQ-UHFFFAOYSA-N
MW537.39 g/mol
LogP3.38
Rot. Bonds9

About 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (PubChem CID 4026517) has the molecular formula C21H21BrN4O6S and a molecular weight of 537.39 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
PubChem CID4026517
Molecular FormulaC21H21BrN4O6S
Molecular Weight537.39 g/mol
Exact Mass536.04
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)nc(OC)n1
InChIInChI=1S/C21H21BrN4O6S/c1-13-10-15(6-9-17(13)22)32-12-19(27)23-14-4-7-16(8-5-14)33(28,29)26-18-11-20(30-2)25-21(24-18)31-3/h4-11H,12H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyUONRUMNNRMARFQ-UHFFFAOYSA-N
XLogP3.38
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-bromo-3-methylphenoxy)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 19176553
2-(4-chloro-2-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5218053
2-(2-bromo-4-phenylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 4960634
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-naphthalen-1-yloxyacetamide
CID 4513589
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 25044682
2-(4-bromo-3-methylphenoxy)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 1013498
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4635813
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-ethoxybenzamide
CID 1381291
3-(4-bromo-5-methylpyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]propanamide
CID 19570156
2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383244
2-(3,4-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 1039155

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (CID 4026517) is 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)nc(OC)n1.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is UONRUMNNRMARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O6S/c1-13-10-15(6-9-17(13)22)32-12-19(27)23-14-4-7-16(8-5-14)33(28,29)26-18-11-20(30-2)25-21(24-18)31-3/h4-11H,12H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 537.39 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4026517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).