3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide

C15H18ClFN2O3S2 — CID 87756313

IUPAC3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESCCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C15H18ClFN2O3S2/c1-3-15(20,4-2)8-10-9-23-14(18-10)19-24(21,22)11-5-6-13(17)12(16)7-11/h5-7,9,20H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyGRKHWHBZFTXMIY-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.83
Rot. Bonds7

About 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide

3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 87756313) has the molecular formula C15H18ClFN2O3S2 and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
PubChem CID87756313
Molecular FormulaC15H18ClFN2O3S2
Molecular Weight392.91 g/mol
Exact Mass392.04
IUPAC Name3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESCCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C15H18ClFN2O3S2/c1-3-15(20,4-2)8-10-9-23-14(18-10)19-24(21,22)11-5-6-13(17)12(16)7-11/h5-7,9,20H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyGRKHWHBZFTXMIY-UHFFFAOYSA-N
XLogP3.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide (CID 87756313) is 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide is CCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is GRKHWHBZFTXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3S2/c1-3-15(20,4-2)8-10-9-23-14(18-10)19-24(21,22)11-5-6-13(17)12(16)7-11/h5-7,9,20H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide?
3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 392.91 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 87756313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).