2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide

C18H10F17N5O5S3 — CID 54447780

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide
SMILESCn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1ccc(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)cc1
InChIInChI=1S/C18H10F17N5O5S3/c1-40-9(46-10(38-40)47(36,42)43)39-48(44,45)7-4-2-6(3-5-7)37-8(41)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5H,1H3,(H,37,41)(H2,36,42,43)
InChIKeyWSTRMUBDMCVGEG-UHFFFAOYSA-N
MW795.47 g/mol
LogP4.37
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide (PubChem CID 54447780) has the molecular formula C18H10F17N5O5S3 and a molecular weight of 795.47 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-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide
PubChem CID54447780
Molecular FormulaC18H10F17N5O5S3
Molecular Weight795.47 g/mol
Exact Mass794.96
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide
SMILESCn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1ccc(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)cc1
InChIInChI=1S/C18H10F17N5O5S3/c1-40-9(46-10(38-40)47(36,42)43)39-48(44,45)7-4-2-6(3-5-7)37-8(41)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5H,1H3,(H,37,41)(H2,36,42,43)
InChIKeyWSTRMUBDMCVGEG-UHFFFAOYSA-N
XLogP4.37
TPSA153.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide with MolForge

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Related Compounds

(2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 177404034
2-amino-N-[2-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylanilino]-2-oxoethyl]acetamide
CID 10813944
(5E)-4-methyl-5-(4-methylphenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide
CID 10807668
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
(5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate
CID 10578653
2,2,3,3,3-pentafluoro-N-(4-sulfamoylphenyl)propanamide
CID 91742405
N-(4-acetylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748500
2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
CID 74996971
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-pyridin-4-yloctanamide
CID 15164357
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methoxyphenyl)nonanamide
CID 5048807
N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 3376836

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-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide (CID 54447780) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]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-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide is Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1ccc(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)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide?
The InChIKey is WSTRMUBDMCVGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F17N5O5S3/c1-40-9(46-10(38-40)47(36,42)43)39-48(44,45)7-4-2-6(3-5-7)37-8(41)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5H,1H3,(H,37,41)(H2,36,42,43).
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-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide has a molecular weight of 795.47 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]nonanamide is sourced from PubChem (CID 54447780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).