2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide

C14H6F5N3O3S2 — CID 10574278

IUPAC2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C14H6F5N3O3S2/c15-8-7(9(16)11(18)12(19)10(8)17)13(23)21-4-1-2-5-6(3-4)26-14(22-5)27(20,24)25/h1-3H,(H,21,23)(H2,20,24,25)
InChIKeyBMQWSLBNOKTRQB-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.89
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide

2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 10574278) has the molecular formula C14H6F5N3O3S2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide
PubChem CID10574278
Molecular FormulaC14H6F5N3O3S2
Molecular Weight423.34 g/mol
Exact Mass422.98
IUPAC Name2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C14H6F5N3O3S2/c15-8-7(9(16)11(18)12(19)10(8)17)13(23)21-4-1-2-5-6(3-4)26-14(22-5)27(20,24)25/h1-3H,(H,21,23)(H2,20,24,25)
InChIKeyBMQWSLBNOKTRQB-UHFFFAOYSA-N
XLogP2.89
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide (CID 10574278) is 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide is NS(=O)(=O)c1nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is BMQWSLBNOKTRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5N3O3S2/c15-8-7(9(16)11(18)12(19)10(8)17)13(23)21-4-1-2-5-6(3-4)26-14(22-5)27(20,24)25/h1-3H,(H,21,23)(H2,20,24,25).
What are the key properties of 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide?
2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 423.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 10574278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).