2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide

C25H27BrN2O5S — CID 4961018

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3c(C)cc(Br)cc3C)cc2)cc1
InChIInChI=1S/C25H27BrN2O5S/c1-5-32-22-10-6-21(7-11-22)28-34(30,31)23-12-8-20(9-13-23)27-25(29)18(4)33-24-16(2)14-19(26)15-17(24)3/h6-15,18,28H,5H2,1-4H3,(H,27,29)
InChIKeyCZBCFIGMWIDXEN-UHFFFAOYSA-N
MW547.47 g/mol
LogP5.67
Rot. Bonds9

About 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide

2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide (PubChem CID 4961018) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide
PubChem CID4961018
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3c(C)cc(Br)cc3C)cc2)cc1
InChIInChI=1S/C25H27BrN2O5S/c1-5-32-22-10-6-21(7-11-22)28-34(30,31)23-12-8-20(9-13-23)27-25(29)18(4)33-24-16(2)14-19(26)15-17(24)3/h6-15,18,28H,5H2,1-4H3,(H,27,29)
InChIKeyCZBCFIGMWIDXEN-UHFFFAOYSA-N
XLogP5.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide
CID 17108697
N-(4-acetamidophenyl)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 4960935
(2S)-2-(4-bromo-2,6-dimethylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 42427236
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4961087
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3335187
2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 4234140
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(3-methylphenoxy)propanamide
CID 21173355
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46794676
(2S)-2-(2,5-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]butanamide
CID 92677320
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1276265
ethyl N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamate
CID 17147479
(2S)-2-(4-methoxyphenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 42063919

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide (CID 4961018) is 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3c(C)cc(Br)cc3C)cc2)cc1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide?
The InChIKey is CZBCFIGMWIDXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-5-32-22-10-6-21(7-11-22)28-34(30,31)23-12-8-20(9-13-23)27-25(29)18(4)33-24-16(2)14-19(26)15-17(24)3/h6-15,18,28H,5H2,1-4H3,(H,27,29).
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide?
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 547.47 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 4961018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).