3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide

C13H14ClFN2O3S2 — CID 11523445

IUPAC3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCCC(O)Cc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H14ClFN2O3S2/c1-2-9(18)5-8-7-21-13(16-8)17-22(19,20)10-3-4-12(15)11(14)6-10/h3-4,6-7,9,18H,2,5H2,1H3,(H,16,17)
InChIKeyLWQPFLDXENIQLN-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.05
Rot. Bonds6

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

3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 11523445) has the molecular formula C13H14ClFN2O3S2 and a molecular weight of 364.85 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID11523445
Molecular FormulaC13H14ClFN2O3S2
Molecular Weight364.85 g/mol
Exact Mass364.01
IUPAC Name3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCCC(O)Cc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H14ClFN2O3S2/c1-2-9(18)5-8-7-21-13(16-8)17-22(19,20)10-3-4-12(15)11(14)6-10/h3-4,6-7,9,18H,2,5H2,1H3,(H,16,17)
InChIKeyLWQPFLDXENIQLN-UHFFFAOYSA-N
XLogP3.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 11523445) is 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide is CCC(O)Cc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is LWQPFLDXENIQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3S2/c1-2-9(18)5-8-7-21-13(16-8)17-22(19,20)10-3-4-12(15)11(14)6-10/h3-4,6-7,9,18H,2,5H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 364.85 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 11523445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).