6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide

C11H6F9N3O4S3 — CID 10649387

IUPAC6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C11H6F9N3O4S3/c12-8(13,10(16,17)18)9(14,15)11(19,20)30(26,27)23-4-1-2-5-6(3-4)28-7(22-5)29(21,24)25/h1-3,23H,(H2,21,24,25)
InChIKeyMBHOBWXKVAOSNF-UHFFFAOYSA-N
MW511.37 g/mol
LogP3.11
Rot. Bonds6

About 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide

6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide (PubChem CID 10649387) has the molecular formula C11H6F9N3O4S3 and a molecular weight of 511.37 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide
PubChem CID10649387
Molecular FormulaC11H6F9N3O4S3
Molecular Weight511.37 g/mol
Exact Mass510.94
IUPAC Name6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C11H6F9N3O4S3/c12-8(13,10(16,17)18)9(14,15)11(19,20)30(26,27)23-4-1-2-5-6(3-4)28-7(22-5)29(21,24)25/h1-3,23H,(H2,21,24,25)
InChIKeyMBHOBWXKVAOSNF-UHFFFAOYSA-N
XLogP3.11
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide?
The IUPAC name of 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide (CID 10649387) is 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide is NS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide?
The InChIKey is MBHOBWXKVAOSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F9N3O4S3/c12-8(13,10(16,17)18)9(14,15)11(19,20)30(26,27)23-4-1-2-5-6(3-4)28-7(22-5)29(21,24)25/h1-3,23H,(H2,21,24,25).
What are the key properties of 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide?
6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide has a molecular weight of 511.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 10649387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).