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

C13H15ClFN3O3S2 — CID 22028044

IUPAC3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCCF)ns1
InChIInChI=1S/C13H15ClFN3O3S2/c1-9-10(14)3-2-4-11(9)23(19,20)18-13-16-12(17-22-13)5-7-21-8-6-15/h2-4H,5-8H2,1H3,(H,16,17,18)
InChIKeyOMXWKADJCJSJPV-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.83
Rot. Bonds8

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

3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 22028044) has the molecular formula C13H15ClFN3O3S2 and a molecular weight of 379.87 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID22028044
Molecular FormulaC13H15ClFN3O3S2
Molecular Weight379.87 g/mol
Exact Mass379.02
IUPAC Name3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCCF)ns1
InChIInChI=1S/C13H15ClFN3O3S2/c1-9-10(14)3-2-4-11(9)23(19,20)18-13-16-12(17-22-13)5-7-21-8-6-15/h2-4H,5-8H2,1H3,(H,16,17,18)
InChIKeyOMXWKADJCJSJPV-UHFFFAOYSA-N
XLogP2.83
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (CID 22028044) is 3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCCF)ns1.
What is the InChIKey of 3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is OMXWKADJCJSJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O3S2/c1-9-10(14)3-2-4-11(9)23(19,20)18-13-16-12(17-22-13)5-7-21-8-6-15/h2-4H,5-8H2,1H3,(H,16,17,18).
What are the key properties of 3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-[2-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 379.87 g/mol, XLogP of 2.83, 8 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-(2-fluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 22028044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).