2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide

C21H18F4N2O5S2 — CID 58541438

IUPAC2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide
SMILESCOc1cccc(F)c1Oc1ccc(NS(=O)(=O)CC(F)(F)F)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C21H18F4N2O5S2/c1-31-18-4-2-3-16(22)20(18)32-17-6-5-14(27-34(29,30)12-21(23,24)25)9-13(17)10-15(28)11-19-26-7-8-33-19/h2-9,27H,10-12H2,1H3
InChIKeyGYAHVUPRCHIPHF-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.74
Rot. Bonds10

About 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide

2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide (PubChem CID 58541438) has the molecular formula C21H18F4N2O5S2 and a molecular weight of 518.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide
PubChem CID58541438
Molecular FormulaC21H18F4N2O5S2
Molecular Weight518.51 g/mol
Exact Mass518.06
IUPAC Name2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide
SMILESCOc1cccc(F)c1Oc1ccc(NS(=O)(=O)CC(F)(F)F)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C21H18F4N2O5S2/c1-31-18-4-2-3-16(22)20(18)32-17-6-5-14(27-34(29,30)12-21(23,24)25)9-13(17)10-15(28)11-19-26-7-8-33-19/h2-9,27H,10-12H2,1H3
InChIKeyGYAHVUPRCHIPHF-UHFFFAOYSA-N
XLogP4.74
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58541163
1-[5-(Dimethylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541166
N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylsulfonylmethanesulfonamide
CID 58541201
tert-butyl N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]carbamate
CID 58541228
N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]propane-1-sulfonamide
CID 58541242
N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methyl-2-(1,3-thiazol-2-yl)acetamide
CID 58541243
N-[5-[[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 58541244
4-acetyl-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]benzenesulfonamide
CID 58541257
N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]acetamide
CID 58541260
N-[4-[[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]sulfamoyl]phenyl]acetamide
CID 58541270
5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide
CID 58541285
1-[5-Amino-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541325

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide (CID 58541438) is 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide is COc1cccc(F)c1Oc1ccc(NS(=O)(=O)CC(F)(F)F)cc1CC(=O)Cc1nccs1.
What is the InChIKey of 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide?
The InChIKey is GYAHVUPRCHIPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O5S2/c1-31-18-4-2-3-16(22)20(18)32-17-6-5-14(27-34(29,30)12-21(23,24)25)9-13(17)10-15(28)11-19-26-7-8-33-19/h2-9,27H,10-12H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide?
2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide has a molecular weight of 518.51 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 58541438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).