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

C22H16ClFN2O3S2 — CID 22912078

IUPAC4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16ClFN2O3S2/c23-16-2-1-3-18(12-16)29-13-20-26-21(14-4-8-17(24)9-5-14)22(30-20)15-6-10-19(11-7-15)31(25,27)28/h1-12H,13H2,(H2,25,27,28)
InChIKeyILMGYVYNPXHJSZ-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.50
Rot. Bonds6

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

4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 22912078) has the molecular formula C22H16ClFN2O3S2 and a molecular weight of 474.97 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID22912078
Molecular FormulaC22H16ClFN2O3S2
Molecular Weight474.97 g/mol
Exact Mass474.03
IUPAC Name4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16ClFN2O3S2/c23-16-2-1-3-18(12-16)29-13-20-26-21(14-4-8-17(24)9-5-14)22(30-20)15-6-10-19(11-7-15)31(25,27)28/h1-12H,13H2,(H2,25,27,28)
InChIKeyILMGYVYNPXHJSZ-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-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 22912078) is 4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is ILMGYVYNPXHJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S2/c23-16-2-1-3-18(12-16)29-13-20-26-21(14-4-8-17(24)9-5-14)22(30-20)15-6-10-19(11-7-15)31(25,27)28/h1-12H,13H2,(H2,25,27,28).
What are the key properties of 4-[2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
4-[2-[(3-chlorophenoxy)methyl]-4-(4-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-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22912078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).