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

C23H19FN2O3S2 — CID 22911997

IUPAC4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCc1ccc(OCc2nc(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C23H19FN2O3S2/c1-15-2-10-19(11-3-15)29-14-21-26-22(16-6-12-20(13-7-16)31(25,27)28)23(30-21)17-4-8-18(24)9-5-17/h2-13H,14H2,1H3,(H2,25,27,28)
InChIKeyGWQUXWUKOXDDSQ-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.15
Rot. Bonds6

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

4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 22911997) has the molecular formula C23H19FN2O3S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID22911997
Molecular FormulaC23H19FN2O3S2
Molecular Weight454.55 g/mol
Exact Mass454.08
IUPAC Name4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCc1ccc(OCc2nc(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C23H19FN2O3S2/c1-15-2-10-19(11-3-15)29-14-21-26-22(16-6-12-20(13-7-16)31(25,27)28)23(30-21)17-4-8-18(24)9-5-17/h2-13H,14H2,1H3,(H2,25,27,28)
InChIKeyGWQUXWUKOXDDSQ-UHFFFAOYSA-N
XLogP5.15
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide (CID 22911997) is 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide is Cc1ccc(OCc2nc(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is GWQUXWUKOXDDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S2/c1-15-2-10-19(11-3-15)29-14-21-26-22(16-6-12-20(13-7-16)31(25,27)28)23(30-21)17-4-8-18(24)9-5-17/h2-13H,14H2,1H3,(H2,25,27,28).
What are the key properties of 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide?
4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 454.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 22911997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).