4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C11H12FN3O3S3 — CID 3158261

IUPAC4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOCCSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C11H12FN3O3S3/c1-18-6-7-19-11-14-13-10(20-11)15-21(16,17)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyLQPFTLAVRIWHGY-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.22
Rot. Bonds7

About 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 3158261) has the molecular formula C11H12FN3O3S3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID3158261
Molecular FormulaC11H12FN3O3S3
Molecular Weight349.43 g/mol
Exact Mass349.00
IUPAC Name4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOCCSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C11H12FN3O3S3/c1-18-6-7-19-11-14-13-10(20-11)15-21(16,17)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyLQPFTLAVRIWHGY-UHFFFAOYSA-N
XLogP2.22
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 3158261) is 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COCCSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is LQPFTLAVRIWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3S3/c1-18-6-7-19-11-14-13-10(20-11)15-21(16,17)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 349.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 3158261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).