4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide

C19H23BrN2O3S2 — CID 126508271

IUPAC4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIInChI=1S/C19H23BrN2O3S2/c1-2-3-10-22-19(23)15-12-18(27(21,24)25)16(20)13-17(15)26-11-9-14-7-5-4-6-8-14/h4-8,12-13H,2-3,9-11H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyAUUAQVXOSSGYPF-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.96
Rot. Bonds9

About 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide

4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide (PubChem CID 126508271) has the molecular formula C19H23BrN2O3S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide
PubChem CID126508271
Molecular FormulaC19H23BrN2O3S2
Molecular Weight471.44 g/mol
Exact Mass470.03
IUPAC Name4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIInChI=1S/C19H23BrN2O3S2/c1-2-3-10-22-19(23)15-12-18(27(21,24)25)16(20)13-17(15)26-11-9-14-7-5-4-6-8-14/h4-8,12-13H,2-3,9-11H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyAUUAQVXOSSGYPF-UHFFFAOYSA-N
XLogP3.96
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide?
The IUPAC name of 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide (CID 126508271) is 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide?
The canonical SMILES for 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1.
What is the InChIKey of 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide?
The InChIKey is AUUAQVXOSSGYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S2/c1-2-3-10-22-19(23)15-12-18(27(21,24)25)16(20)13-17(15)26-11-9-14-7-5-4-6-8-14/h4-8,12-13H,2-3,9-11H2,1H3,(H,22,23)(H2,21,24,25).
What are the key properties of 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide?
4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide has a molecular weight of 471.44 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 126508271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).