5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide

C22H29BrN2O4S — CID 17343411

IUPAC5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C22H29BrN2O4S/c1-4-5-6-7-14-29-21-13-8-17(23)15-20(21)22(26)24-18-9-11-19(12-10-18)30(27,28)25-16(2)3/h8-13,15-16,25H,4-7,14H2,1-3H3,(H,24,26)
InChIKeyPATUFUWSKKMWSA-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.35
Rot. Bonds11

About 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide

5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 17343411) has the molecular formula C22H29BrN2O4S and a molecular weight of 497.46 g/mol. Its IUPAC name is 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
PubChem CID17343411
Molecular FormulaC22H29BrN2O4S
Molecular Weight497.46 g/mol
Exact Mass496.10
IUPAC Name5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C22H29BrN2O4S/c1-4-5-6-7-14-29-21-13-8-17(23)15-20(21)22(26)24-18-9-11-19(12-10-18)30(27,28)25-16(2)3/h8-13,15-16,25H,4-7,14H2,1-3H3,(H,24,26)
InChIKeyPATUFUWSKKMWSA-UHFFFAOYSA-N
XLogP5.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-hexoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17343317
5-bromo-2-butoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17350003
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17343418
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17343328
5-bromo-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17170978
5-bromo-2-butoxy-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 17350006
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
CID 17343379
5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642686
5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17201327
5-bromo-2-butoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17349933

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide (CID 17343411) is 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide is CCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The InChIKey is PATUFUWSKKMWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4S/c1-4-5-6-7-14-29-21-13-8-17(23)15-20(21)22(26)24-18-9-11-19(12-10-18)30(27,28)25-16(2)3/h8-13,15-16,25H,4-7,14H2,1-3H3,(H,24,26).
What are the key properties of 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 497.46 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 17343411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).