2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide

C7H8ClF3N2O2S2 — CID 115517962

IUPAC2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cnc(Cl)s1
InChIInChI=1S/C7H8ClF3N2O2S2/c8-6-12-4-5(16-6)17(14,15)13-3-1-2-7(9,10)11/h4,13H,1-3H2
InChIKeyCKDGLSYABXRIQG-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide

2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide (PubChem CID 115517962) has the molecular formula C7H8ClF3N2O2S2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide
PubChem CID115517962
Molecular FormulaC7H8ClF3N2O2S2
Molecular Weight308.73 g/mol
Exact Mass307.97
IUPAC Name2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cnc(Cl)s1
InChIInChI=1S/C7H8ClF3N2O2S2/c8-6-12-4-5(16-6)17(14,15)13-3-1-2-7(9,10)11/h4,13H,1-3H2
InChIKeyCKDGLSYABXRIQG-UHFFFAOYSA-N
XLogP2.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide (CID 115517962) is 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide is O=S(=O)(NCCCC(F)(F)F)c1cnc(Cl)s1.
What is the InChIKey of 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide?
The InChIKey is CKDGLSYABXRIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O2S2/c8-6-12-4-5(16-6)17(14,15)13-3-1-2-7(9,10)11/h4,13H,1-3H2.
What are the key properties of 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide?
2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide has a molecular weight of 308.73 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 115517962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).