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

C17H19BrN2O5S2 — CID 126508716

IUPAC2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19BrN2O5S2/c1-2-3-9-20-17(21)13-10-16(27(19,24)25)14(18)11-15(13)26(22,23)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,24,25)
InChIKeyFATAPRQFXGZRGG-UHFFFAOYSA-N
MW475.39 g/mol
LogP2.46
Rot. Bonds7

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

2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide (PubChem CID 126508716) has the molecular formula C17H19BrN2O5S2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide
PubChem CID126508716
Molecular FormulaC17H19BrN2O5S2
Molecular Weight475.39 g/mol
Exact Mass473.99
IUPAC Name2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19BrN2O5S2/c1-2-3-9-20-17(21)13-10-16(27(19,24)25)14(18)11-15(13)26(22,23)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,24,25)
InChIKeyFATAPRQFXGZRGG-UHFFFAOYSA-N
XLogP2.46
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide?
The IUPAC name of 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide (CID 126508716) is 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide.
What is the SMILES notation for 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide?
The canonical SMILES for 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide?
The InChIKey is FATAPRQFXGZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5S2/c1-2-3-9-20-17(21)13-10-16(27(19,24)25)14(18)11-15(13)26(22,23)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,24,25).
What are the key properties of 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide?
2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide has a molecular weight of 475.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-bromo-N-butyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).