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

C21H14ClFN2O2S2 — CID 22911977

IUPAC4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H14ClFN2O2S2/c22-18-4-2-1-3-17(18)21-25-19(13-5-9-15(23)10-6-13)20(28-21)14-7-11-16(12-8-14)29(24,26)27/h1-12H,(H2,24,26,27)
InChIKeyMOPCULHUZRPBDL-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.58
Rot. Bonds4

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

4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 22911977) has the molecular formula C21H14ClFN2O2S2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID22911977
Molecular FormulaC21H14ClFN2O2S2
Molecular Weight444.94 g/mol
Exact Mass444.02
IUPAC Name4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H14ClFN2O2S2/c22-18-4-2-1-3-17(18)21-25-19(13-5-9-15(23)10-6-13)20(28-21)14-7-11-16(12-8-14)29(24,26)27/h1-12H,(H2,24,26,27)
InChIKeyMOPCULHUZRPBDL-UHFFFAOYSA-N
XLogP5.58
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 22911977) is 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is MOPCULHUZRPBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2S2/c22-18-4-2-1-3-17(18)21-25-19(13-5-9-15(23)10-6-13)20(28-21)14-7-11-16(12-8-14)29(24,26)27/h1-12H,(H2,24,26,27).
What are the key properties of 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 444.94 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22911977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).