6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide

C13H6F5N3O4S3 — CID 10647590

IUPAC6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C13H6F5N3O4S3/c14-7-8(15)10(17)12(11(18)9(7)16)28(24,25)21-4-1-2-5-6(3-4)26-13(20-5)27(19,22)23/h1-3,21H,(H2,19,22,23)
InChIKeyHJEXWDTYGATKLK-UHFFFAOYSA-N
MW459.40 g/mol
LogP2.44
Rot. Bonds4

About 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide

6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide (PubChem CID 10647590) has the molecular formula C13H6F5N3O4S3 and a molecular weight of 459.40 g/mol. Its IUPAC name is 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

Compound Name6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide
PubChem CID10647590
Molecular FormulaC13H6F5N3O4S3
Molecular Weight459.40 g/mol
Exact Mass458.94
IUPAC Name6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C13H6F5N3O4S3/c14-7-8(15)10(17)12(11(18)9(7)16)28(24,25)21-4-1-2-5-6(3-4)26-13(20-5)27(19,22)23/h1-3,21H,(H2,19,22,23)
InChIKeyHJEXWDTYGATKLK-UHFFFAOYSA-N
XLogP2.44
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide?
The IUPAC name of 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide (CID 10647590) is 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide.
What is the SMILES notation for 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide?
The canonical SMILES for 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide is NS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1.
What is the InChIKey of 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide?
The InChIKey is HJEXWDTYGATKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5N3O4S3/c14-7-8(15)10(17)12(11(18)9(7)16)28(24,25)21-4-1-2-5-6(3-4)26-13(20-5)27(19,22)23/h1-3,21H,(H2,19,22,23).
What are the key properties of 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide?
6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide has a molecular weight of 459.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 10647590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).