2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide

C26H29BrN2O4S — CID 17051609

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)cc2)c1
InChIInChI=1S/C26H29BrN2O4S/c1-17-12-18(2)14-21(13-17)29-34(31,32)22-9-7-20(8-10-22)28-25(30)16-33-24-11-6-19(27)15-23(24)26(3,4)5/h6-15,29H,16H2,1-5H3,(H,28,30)
InChIKeyRQRUVAQTOWEYTR-UHFFFAOYSA-N
MW545.50 g/mol
LogP6.18
Rot. Bonds7

About 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 17051609) has the molecular formula C26H29BrN2O4S and a molecular weight of 545.50 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID17051609
Molecular FormulaC26H29BrN2O4S
Molecular Weight545.50 g/mol
Exact Mass544.10
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)cc2)c1
InChIInChI=1S/C26H29BrN2O4S/c1-17-12-18(2)14-21(13-17)29-34(31,32)22-9-7-20(8-10-22)28-25(30)16-33-24-11-6-19(27)15-23(24)26(3,4)5/h6-15,29H,16H2,1-5H3,(H,28,30)
InChIKeyRQRUVAQTOWEYTR-UHFFFAOYSA-N
XLogP6.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 17051628
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17051597
2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 1013137
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081
2-(4-chloro-2-methylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 1013139
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
2-(2-tert-butylphenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 17050626
4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17196833
N-(4-chlorophenyl)-2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 3918848
2-(4-bromophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 55346018

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide (CID 17051609) is 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)cc2)c1.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is RQRUVAQTOWEYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O4S/c1-17-12-18(2)14-21(13-17)29-34(31,32)22-9-7-20(8-10-22)28-25(30)16-33-24-11-6-19(27)15-23(24)26(3,4)5/h6-15,29H,16H2,1-5H3,(H,28,30).
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 545.50 g/mol, XLogP of 6.18, 7 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-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 17051609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).