4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide

C22H16ClFN2O3S2 — CID 22911995

IUPAC4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccccc2F)cc1
InChIInChI=1S/C22H16ClFN2O3S2/c23-15-4-3-5-16(12-15)29-13-20-26-21(18-6-1-2-7-19(18)24)22(30-20)14-8-10-17(11-9-14)31(25,27)28/h1-12H,13H2,(H2,25,27,28)
InChIKeyWXLHUSRHWGHPOP-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.50
Rot. Bonds6

About 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide

4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 22911995) has the molecular formula C22H16ClFN2O3S2 and a molecular weight of 474.97 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID22911995
Molecular FormulaC22H16ClFN2O3S2
Molecular Weight474.97 g/mol
Exact Mass474.03
IUPAC Name4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccccc2F)cc1
InChIInChI=1S/C22H16ClFN2O3S2/c23-15-4-3-5-16(12-15)29-13-20-26-21(18-6-1-2-7-19(18)24)22(30-20)14-8-10-17(11-9-14)31(25,27)28/h1-12H,13H2,(H2,25,27,28)
InChIKeyWXLHUSRHWGHPOP-UHFFFAOYSA-N
XLogP5.50
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 22911995) is 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccccc2F)cc1.
What is the InChIKey of 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is WXLHUSRHWGHPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S2/c23-15-4-3-5-16(12-15)29-13-20-26-21(18-6-1-2-7-19(18)24)22(30-20)14-8-10-17(11-9-14)31(25,27)28/h1-12H,13H2,(H2,25,27,28).
What are the key properties of 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 474.97 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenoxy)methyl]-4-(2-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22911995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).