4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide

C16H11F2N3O3S2 — CID 17012985

IUPAC4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3O3S2/c17-12-7-5-10(6-8-12)14(22)19-15-20-21-16(25-15)26(23,24)9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,19,20,22)
InChIKeyCADPCPYEMXXDJK-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.04
Rot. Bonds5

About 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide

4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17012985) has the molecular formula C16H11F2N3O3S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17012985
Molecular FormulaC16H11F2N3O3S2
Molecular Weight395.41 g/mol
Exact Mass395.02
IUPAC Name4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3O3S2/c17-12-7-5-10(6-8-12)14(22)19-15-20-21-16(25-15)26(23,24)9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,19,20,22)
InChIKeyCADPCPYEMXXDJK-UHFFFAOYSA-N
XLogP3.04
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17013356
4-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319861
4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100751659
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17013347
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921588
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
4-fluoro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3656618
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 27505737
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 2678901
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17012985) is 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is CADPCPYEMXXDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S2/c17-12-7-5-10(6-8-12)14(22)19-15-20-21-16(25-15)26(23,24)9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,19,20,22).
What are the key properties of 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 395.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17012985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).