4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide

C17H19BrN2O3S2 — CID 126508267

IUPAC4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1
InChIInChI=1S/C17H19BrN2O3S2/c1-2-3-9-20-17(21)13-10-16(25(19,22)23)14(18)11-15(13)24-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyJICSIQIOJHYBBO-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.78
Rot. Bonds7

About 4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide

4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide (PubChem CID 126508267) has the molecular formula C17H19BrN2O3S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide
PubChem CID126508267
Molecular FormulaC17H19BrN2O3S2
Molecular Weight443.39 g/mol
Exact Mass442.00
IUPAC Name4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1
InChIInChI=1S/C17H19BrN2O3S2/c1-2-3-9-20-17(21)13-10-16(25(19,22)23)14(18)11-15(13)24-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyJICSIQIOJHYBBO-UHFFFAOYSA-N
XLogP3.78
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.78
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-phenylsulfanyl-5-sulfamoylbenzamide?
The IUPAC name of 4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide (CID 126508267) is 4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide.
What is the SMILES notation for 4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide?
The canonical SMILES for 4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1.
What is the InChIKey of 4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide?
The InChIKey is JICSIQIOJHYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S2/c1-2-3-9-20-17(21)13-10-16(25(19,22)23)14(18)11-15(13)24-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,22,23).
What are the key properties of 4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide?
4-bromo-N-butyl-2-phenylsulfanyl-5-sulfamoylbenzamide has a molecular weight of 443.39 g/mol, XLogP of 3.78, 7 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-phenylsulfanyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).