3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide

C21H25BrN2O6S — CID 17161225

IUPAC3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
SMILESCOCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1Br
InChIInChI=1S/C21H25BrN2O6S/c1-28-11-12-30-20-9-4-15(13-19(20)22)21(25)24-16-5-7-18(8-6-16)31(26,27)23-14-17-3-2-10-29-17/h4-9,13,17,23H,2-3,10-12,14H2,1H3,(H,24,25)
InChIKeyZDJGYUMIIXQBPO-UHFFFAOYSA-N
MW513.41 g/mol
LogP3.18
Rot. Bonds10

About 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide

3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide (PubChem CID 17161225) has the molecular formula C21H25BrN2O6S and a molecular weight of 513.41 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
PubChem CID17161225
Molecular FormulaC21H25BrN2O6S
Molecular Weight513.41 g/mol
Exact Mass512.06
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
SMILESCOCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1Br
InChIInChI=1S/C21H25BrN2O6S/c1-28-11-12-30-20-9-4-15(13-19(20)22)21(25)24-16-5-7-18(8-6-16)31(26,27)23-14-17-3-2-10-29-17/h4-9,13,17,23H,2-3,10-12,14H2,1H3,(H,24,25)
InChIKeyZDJGYUMIIXQBPO-UHFFFAOYSA-N
XLogP3.18
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 53.18
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

2-(2-bromo-4-methylphenoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 17161178
3,4,5-triethoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3930366
4-butoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147023
3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023
2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161353
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2-propoxybenzamide
CID 17161199
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-3-propan-2-yloxybenzamide
CID 17147003
3-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094225
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131718
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
N-(4-bromo-3-methylphenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24646358
N-(4-acetamidophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24539464

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide (CID 17161225) is 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide is COCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The InChIKey is ZDJGYUMIIXQBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O6S/c1-28-11-12-30-20-9-4-15(13-19(20)22)21(25)24-16-5-7-18(8-6-16)31(26,27)23-14-17-3-2-10-29-17/h4-9,13,17,23H,2-3,10-12,14H2,1H3,(H,24,25).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide has a molecular weight of 513.41 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 17161225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).