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

C14H14ClF3N2O3S2 — CID 10309921

IUPAC3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCOCC(F)(F)F)s1
InChIInChI=1S/C14H14ClF3N2O3S2/c1-9-11(15)3-2-4-12(9)25(21,22)20-13-19-7-10(24-13)5-6-23-8-14(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,20)
InChIKeyVNMBMVBRWGEBPW-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.03
Rot. Bonds7

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

3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 10309921) has the molecular formula C14H14ClF3N2O3S2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID10309921
Molecular FormulaC14H14ClF3N2O3S2
Molecular Weight414.86 g/mol
Exact Mass414.01
IUPAC Name3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCOCC(F)(F)F)s1
InChIInChI=1S/C14H14ClF3N2O3S2/c1-9-11(15)3-2-4-12(9)25(21,22)20-13-19-7-10(24-13)5-6-23-8-14(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,20)
InChIKeyVNMBMVBRWGEBPW-UHFFFAOYSA-N
XLogP4.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 10309921) is 3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCOCC(F)(F)F)s1.
What is the InChIKey of 3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is VNMBMVBRWGEBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O3S2/c1-9-11(15)3-2-4-12(9)25(21,22)20-13-19-7-10(24-13)5-6-23-8-14(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,20).
What are the key properties of 3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 414.86 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10309921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).