2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide

C16H6F17N3O3S2 — CID 10842208

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C16H6F17N3O3S2/c17-9(18,7(37)35-4-1-2-5-6(3-4)40-8(36-5)41(34,38)39)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-3H,(H,35,37)(H2,34,38,39)
InChIKeyUONOEOTYMVCADB-UHFFFAOYSA-N
MW675.34 g/mol
LogP5.89
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide (PubChem CID 10842208) has the molecular formula C16H6F17N3O3S2 and a molecular weight of 675.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide
PubChem CID10842208
Molecular FormulaC16H6F17N3O3S2
Molecular Weight675.34 g/mol
Exact Mass674.96
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C16H6F17N3O3S2/c17-9(18,7(37)35-4-1-2-5-6(3-4)40-8(36-5)41(34,38)39)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-3H,(H,35,37)(H2,34,38,39)
InChIKeyUONOEOTYMVCADB-UHFFFAOYSA-N
XLogP5.89
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.34
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide with MolForge

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Related Compounds

Aminozolamide
CID 93505
2,3,4,5,6-Pentafluoro-N-(2-sulfamoyl-benzothiazol-6-yl)-benzamide
CID 10574278
6-Pentafluorobenzenesulfonylamino-benzothiazole-2-sulfonic acid amide
CID 10647590
6-(Nonafluorobutane-1-sulfonylamino)-benzothiazole-2-sulfonic acid amide
CID 10649387
6-Trifluoromethanesulfonylamino-benzothiazole-2-sulfonic acid amide
CID 10666283
6-(Heptadecafluorooctane-1-sulfonylamino)-benzothiazole-2-sulfonic acid amide
CID 10699991
2-(2-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2079669
2-(3-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2085164
3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 7189631
2-Amino-N-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-acetamide
CID 10497552
2-Amino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamide
CID 10589291
2-Methylamino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamide
CID 10590334

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide (CID 10842208) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide is NS(=O)(=O)c1nc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide?
The InChIKey is UONOEOTYMVCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F17N3O3S2/c17-9(18,7(37)35-4-1-2-5-6(3-4)40-8(36-5)41(34,38)39)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-3H,(H,35,37)(H2,34,38,39).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide has a molecular weight of 675.34 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)nonanamide is sourced from PubChem (CID 10842208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).