N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide

C16H21FN2O3S2 — CID 87756521

IUPACN-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(F)cc2C)n1
InChIInChI=1S/C16H21FN2O3S2/c1-4-16(20,5-2)9-13-10-23-15(18-13)19-24(21,22)14-7-6-12(17)8-11(14)3/h6-8,10,20H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyQXPBLZPZMDDROH-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.49
Rot. Bonds7

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

N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 87756521) has the molecular formula C16H21FN2O3S2 and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID87756521
Molecular FormulaC16H21FN2O3S2
Molecular Weight372.49 g/mol
Exact Mass372.10
IUPAC NameN-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(F)cc2C)n1
InChIInChI=1S/C16H21FN2O3S2/c1-4-16(20,5-2)9-13-10-23-15(18-13)19-24(21,22)14-7-6-12(17)8-11(14)3/h6-8,10,20H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyQXPBLZPZMDDROH-UHFFFAOYSA-N
XLogP3.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide (CID 87756521) is N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide is CCC(O)(CC)Cc1csc(NS(=O)(=O)c2ccc(F)cc2C)n1.
What is the InChIKey of N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is QXPBLZPZMDDROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3S2/c1-4-16(20,5-2)9-13-10-23-15(18-13)19-24(21,22)14-7-6-12(17)8-11(14)3/h6-8,10,20H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide?
N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 87756521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).