3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide

C16H13ClFN3O2S3 — CID 21081328

IUPAC3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CSc2cccc(F)c2)ns1
InChIInChI=1S/C16H13ClFN3O2S3/c1-10-13(17)6-3-7-14(10)26(22,23)21-16-19-15(20-25-16)9-24-12-5-2-4-11(18)8-12/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyLBLHYTCBDWGIIX-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.73
Rot. Bonds6

About 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide

3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 21081328) has the molecular formula C16H13ClFN3O2S3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID21081328
Molecular FormulaC16H13ClFN3O2S3
Molecular Weight429.95 g/mol
Exact Mass428.98
IUPAC Name3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CSc2cccc(F)c2)ns1
InChIInChI=1S/C16H13ClFN3O2S3/c1-10-13(17)6-3-7-14(10)26(22,23)21-16-19-15(20-25-16)9-24-12-5-2-4-11(18)8-12/h2-8H,9H2,1H3,(H,19,20,21)
InChIKeyLBLHYTCBDWGIIX-UHFFFAOYSA-N
XLogP4.73
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (CID 21081328) is 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CSc2cccc(F)c2)ns1.
What is the InChIKey of 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is LBLHYTCBDWGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S3/c1-10-13(17)6-3-7-14(10)26(22,23)21-16-19-15(20-25-16)9-24-12-5-2-4-11(18)8-12/h2-8H,9H2,1H3,(H,19,20,21).
What are the key properties of 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 429.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 21081328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).