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

C11H3F17N4O3S2 — CID 10722619

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide
SMILESNS(=O)(=O)c1nnc(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)s1
InChIInChI=1S/C11H3F17N4O3S2/c12-4(13,1(33)30-2-31-32-3(36-2)37(29,34)35)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h(H2,29,34,35)(H,30,31,33)
InChIKeyQASSMKRAOTXDAL-UHFFFAOYSA-N
MW626.27 g/mol
LogP4.13
Rot. Bonds9

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide (PubChem CID 10722619) has the molecular formula C11H3F17N4O3S2 and a molecular weight of 626.27 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-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide
PubChem CID10722619
Molecular FormulaC11H3F17N4O3S2
Molecular Weight626.27 g/mol
Exact Mass625.94
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide
SMILESNS(=O)(=O)c1nnc(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)s1
InChIInChI=1S/C11H3F17N4O3S2/c12-4(13,1(33)30-2-31-32-3(36-2)37(29,34)35)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h(H2,29,34,35)(H,30,31,33)
InChIKeyQASSMKRAOTXDAL-UHFFFAOYSA-N
XLogP4.13
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.27
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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-(5-sulfamoyl-1,3,4-thiadiazol-2-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-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide (CID 10722619) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-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-(5-sulfamoyl-1,3,4-thiadiazol-2-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-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide is NS(=O)(=O)c1nnc(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)s1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide?
The InChIKey is QASSMKRAOTXDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F17N4O3S2/c12-4(13,1(33)30-2-31-32-3(36-2)37(29,34)35)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h(H2,29,34,35)(H,30,31,33).
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-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide has a molecular weight of 626.27 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide is sourced from PubChem (CID 10722619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).