5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C9H8F3N5O6S4 — CID 10742874

IUPAC5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)s1
InChIInChI=1S/C9H8F3N5O6S4/c10-9(11,12)27(22,23)16-5-1-3-6(4-2-5)26(20,21)17-7-14-15-8(24-7)25(13,18)19/h1-4,16H,(H,14,17)(H2,13,18,19)
InChIKeyQKRCKJHTQMYVMG-UHFFFAOYSA-N
MW467.45 g/mol
LogP0.25
Rot. Bonds6

About 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10742874) has the molecular formula C9H8F3N5O6S4 and a molecular weight of 467.45 g/mol. Its IUPAC name is 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID10742874
Molecular FormulaC9H8F3N5O6S4
Molecular Weight467.45 g/mol
Exact Mass466.93
IUPAC Name5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)s1
InChIInChI=1S/C9H8F3N5O6S4/c10-9(11,12)27(22,23)16-5-1-3-6(4-2-5)26(20,21)17-7-14-15-8(24-7)25(13,18)19/h1-4,16H,(H,14,17)(H2,13,18,19)
InChIKeyQKRCKJHTQMYVMG-UHFFFAOYSA-N
XLogP0.25
TPSA178.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 10742874) is 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)s1.
What is the InChIKey of 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is QKRCKJHTQMYVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O6S4/c10-9(11,12)27(22,23)16-5-1-3-6(4-2-5)26(20,21)17-7-14-15-8(24-7)25(13,18)19/h1-4,16H,(H,14,17)(H2,13,18,19).
What are the key properties of 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 467.45 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10742874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).