3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide

C13H13ClF3N3O3S2 — CID 22028040

IUPAC3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCC(F)(F)F)ns1
InChIInChI=1S/C13H13ClF3N3O3S2/c1-8-9(14)3-2-4-10(8)25(21,22)20-12-18-11(19-24-12)5-6-23-7-13(15,16)17/h2-4H,5-7H2,1H3,(H,18,19,20)
InChIKeyKOACNMFIFUALMD-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.42
Rot. Bonds7

About 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide

3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (PubChem CID 22028040) has the molecular formula C13H13ClF3N3O3S2 and a molecular weight of 415.85 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
PubChem CID22028040
Molecular FormulaC13H13ClF3N3O3S2
Molecular Weight415.85 g/mol
Exact Mass415.00
IUPAC Name3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCC(F)(F)F)ns1
InChIInChI=1S/C13H13ClF3N3O3S2/c1-8-9(14)3-2-4-10(8)25(21,22)20-12-18-11(19-24-12)5-6-23-7-13(15,16)17/h2-4H,5-7H2,1H3,(H,18,19,20)
InChIKeyKOACNMFIFUALMD-UHFFFAOYSA-N
XLogP3.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.42
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-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (CID 22028040) is 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOCC(F)(F)F)ns1.
What is the InChIKey of 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The InChIKey is KOACNMFIFUALMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O3S2/c1-8-9(14)3-2-4-10(8)25(21,22)20-12-18-11(19-24-12)5-6-23-7-13(15,16)17/h2-4H,5-7H2,1H3,(H,18,19,20).
What are the key properties of 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide has a molecular weight of 415.85 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22028040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).