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

C21H21FN2O7S3 — CID 58541563

IUPACN-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1cccc(F)c1Oc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C21H21FN2O7S3/c1-30-19-6-4-5-17(22)21(19)31-18-8-7-15(24(33(2,26)27)34(3,28)29)11-14(18)12-16(25)13-20-23-9-10-32-20/h4-11H,12-13H2,1-3H3
InChIKeyYUOCAAGWHLUNQJ-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.16
Rot. Bonds10

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

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 58541563) has the molecular formula C21H21FN2O7S3 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID58541563
Molecular FormulaC21H21FN2O7S3
Molecular Weight528.61 g/mol
Exact Mass528.05
IUPAC NameN-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1cccc(F)c1Oc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C21H21FN2O7S3/c1-30-19-6-4-5-17(22)21(19)31-18-8-7-15(24(33(2,26)27)34(3,28)29)11-14(18)12-16(25)13-20-23-9-10-32-20/h4-11H,12-13H2,1-3H3
InChIKeyYUOCAAGWHLUNQJ-UHFFFAOYSA-N
XLogP3.16
TPSA119.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 58541563) is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide is COc1cccc(F)c1Oc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1CC(=O)Cc1nccs1.
What is the InChIKey of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is YUOCAAGWHLUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O7S3/c1-30-19-6-4-5-17(22)21(19)31-18-8-7-15(24(33(2,26)27)34(3,28)29)11-14(18)12-16(25)13-20-23-9-10-32-20/h4-11H,12-13H2,1-3H3.
What are the key properties of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 528.61 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 58541563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).