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

C17H15ClFN3O2S3 — CID 21081429

IUPAC3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)Sc2cccc(F)c2)ns1
InChIInChI=1S/C17H15ClFN3O2S3/c1-10-14(18)7-4-8-15(10)27(23,24)22-17-20-16(21-26-17)11(2)25-13-6-3-5-12(19)9-13/h3-9,11H,1-2H3,(H,20,21,22)
InChIKeyGNHZUVJAWMNRNM-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.29
Rot. Bonds6

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

3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 21081429) has the molecular formula C17H15ClFN3O2S3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID21081429
Molecular FormulaC17H15ClFN3O2S3
Molecular Weight443.98 g/mol
Exact Mass443.00
IUPAC Name3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)Sc2cccc(F)c2)ns1
InChIInChI=1S/C17H15ClFN3O2S3/c1-10-14(18)7-4-8-15(10)27(23,24)22-17-20-16(21-26-17)11(2)25-13-6-3-5-12(19)9-13/h3-9,11H,1-2H3,(H,20,21,22)
InChIKeyGNHZUVJAWMNRNM-UHFFFAOYSA-N
XLogP5.29
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-3-chloro-N-(3-{2-[(3-fluorophenyl)thio]propyl}-1,2,4-thiadiazol-5-yl)-2-methylbenzenesulfonamide
CID 16119014
3-chloro-N-[3-[(2,4-difluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 16119019
3-chloro-N-[3-[(1R)-1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 16119020
3-chloro-N-[3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 16119061
3-chloro-5-fluoro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 16119611
3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 21081328
3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
CID 21081414
3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 21081431
3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
CID 22027915
3-chloro-N-[3-(4-fluoro-3-methylphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 22027916
3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
CID 22028003
3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
CID 22028040

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (CID 21081429) is 3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)Sc2cccc(F)c2)ns1.
What is the InChIKey of 3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is GNHZUVJAWMNRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S3/c1-10-14(18)7-4-8-15(10)27(23,24)22-17-20-16(21-26-17)11(2)25-13-6-3-5-12(19)9-13/h3-9,11H,1-2H3,(H,20,21,22).
What are the key properties of 3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 443.98 g/mol, XLogP of 5.29, 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-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 21081429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).