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

C18H17ClFN3O2S3 — CID 21081431

IUPAC3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(C)Sc2cccc(F)c2)ns1
InChIInChI=1S/C18H17ClFN3O2S3/c1-11(26-14-6-3-5-13(20)10-14)9-17-21-18(27-22-17)23-28(24,25)16-8-4-7-15(19)12(16)2/h3-8,10-11H,9H2,1-2H3,(H,21,22,23)
InChIKeyKRKRYHSDBAPLHH-UHFFFAOYSA-N
MW458.01 g/mol
LogP5.16
Rot. Bonds7

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

3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 21081431) has the molecular formula C18H17ClFN3O2S3 and a molecular weight of 458.01 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID21081431
Molecular FormulaC18H17ClFN3O2S3
Molecular Weight458.01 g/mol
Exact Mass457.02
IUPAC Name3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(C)Sc2cccc(F)c2)ns1
InChIInChI=1S/C18H17ClFN3O2S3/c1-11(26-14-6-3-5-13(20)10-14)9-17-21-18(27-22-17)23-28(24,25)16-8-4-7-15(19)12(16)2/h3-8,10-11H,9H2,1-2H3,(H,21,22,23)
InChIKeyKRKRYHSDBAPLHH-UHFFFAOYSA-N
XLogP5.16
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 21081429
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-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 22028044
3-chloro-2-methyl-N-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
CID 69431429

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (CID 21081431) is 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(C)Sc2cccc(F)c2)ns1.
What is the InChIKey of 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is KRKRYHSDBAPLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S3/c1-11(26-14-6-3-5-13(20)10-14)9-17-21-18(27-22-17)23-28(24,25)16-8-4-7-15(19)12(16)2/h3-8,10-11H,9H2,1-2H3,(H,21,22,23).
What are the key properties of 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 458.01 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 21081431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).