2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide

C21H25BrN2O4S — CID 17051628

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-5-12-23-29(26,27)17-9-7-16(8-10-17)24-20(25)14-28-19-11-6-15(22)13-18(19)21(2,3)4/h5-11,13,23H,1,12,14H2,2-4H3,(H,24,25)
InChIKeyHJZHEUJBXSSVNB-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.23
Rot. Bonds8

About 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide (PubChem CID 17051628) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
PubChem CID17051628
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-5-12-23-29(26,27)17-9-7-16(8-10-17)24-20(25)14-28-19-11-6-15(22)13-18(19)21(2,3)4/h5-11,13,23H,1,12,14H2,2-4H3,(H,24,25)
InChIKeyHJZHEUJBXSSVNB-UHFFFAOYSA-N
XLogP4.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 17051609
2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17051597
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
2-(2-methoxyphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 4929859
4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17196833
2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 4929865
2-(4-bromo-2-tert-butylphenoxy)-N-(4-hexoxyphenyl)acetamide
CID 17051658
methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate
CID 28637974
2-(4-bromo-2-propan-2-ylphenoxy)-N-[4-(tert-butylsulfamoyl)phenyl]acetamide
CID 17188894

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide (CID 17051628) is 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide is C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide?
The InChIKey is HJZHEUJBXSSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-5-12-23-29(26,27)17-9-7-16(8-10-17)24-20(25)14-28-19-11-6-15(22)13-18(19)21(2,3)4/h5-11,13,23H,1,12,14H2,2-4H3,(H,24,25).
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide has a molecular weight of 481.41 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 17051628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).