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

C27H31BrN2O4S — CID 17343328

IUPAC5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C27H31BrN2O4S/c1-2-3-4-8-19-34-26-16-11-22(28)20-25(26)27(31)30-23-12-14-24(15-13-23)35(32,33)29-18-17-21-9-6-5-7-10-21/h5-7,9-16,20,29H,2-4,8,17-19H2,1H3,(H,30,31)
InChIKeyWBZGLIQTAJLDPD-UHFFFAOYSA-N
MW559.53 g/mol
LogP6.18
Rot. Bonds13

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

5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide (PubChem CID 17343328) has the molecular formula C27H31BrN2O4S and a molecular weight of 559.53 g/mol. Its IUPAC name is 5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
PubChem CID17343328
Molecular FormulaC27H31BrN2O4S
Molecular Weight559.53 g/mol
Exact Mass558.12
IUPAC Name5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C27H31BrN2O4S/c1-2-3-4-8-19-34-26-16-11-22(28)20-25(26)27(31)30-23-12-14-24(15-13-23)35(32,33)29-18-17-21-9-6-5-7-10-21/h5-7,9-16,20,29H,2-4,8,17-19H2,1H3,(H,30,31)
InChIKeyWBZGLIQTAJLDPD-UHFFFAOYSA-N
XLogP6.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 56.18
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-2-butoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17349933
5-bromo-2-hexoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17343411
5-bromo-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17170978
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353135
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-(2-phenylethoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]benzamide
CID 17046182
5-bromo-2-hexoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17343317
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17343418
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-2-methoxy-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 17094279
4-butoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4936114
5-bromo-2-butoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17350003

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide (CID 17343328) is 5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide is CCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide?
The InChIKey is WBZGLIQTAJLDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O4S/c1-2-3-4-8-19-34-26-16-11-22(28)20-25(26)27(31)30-23-12-14-24(15-13-23)35(32,33)29-18-17-21-9-6-5-7-10-21/h5-7,9-16,20,29H,2-4,8,17-19H2,1H3,(H,30,31).
What are the key properties of 5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide?
5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide has a molecular weight of 559.53 g/mol, XLogP of 6.18, 13 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-(2-phenylethylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 17343328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).