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

C23H21FN4O5S2 — CID 58541591

IUPACN-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C23H21FN4O5S2/c1-28-13-22(26-14-28)35(30,31)27-16-6-7-19(33-23-18(24)4-3-5-20(23)32-2)15(10-16)11-17(29)12-21-25-8-9-34-21/h3-10,13-14,27H,11-12H2,1-2H3
InChIKeyNSZYUZFBDUHOCN-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.97
Rot. Bonds10

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

N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 58541591) has the molecular formula C23H21FN4O5S2 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID58541591
Molecular FormulaC23H21FN4O5S2
Molecular Weight516.58 g/mol
Exact Mass516.09
IUPAC NameN-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C23H21FN4O5S2/c1-28-13-22(26-14-28)35(30,31)27-16-6-7-19(33-23-18(24)4-3-5-20(23)32-2)15(10-16)11-17(29)12-21-25-8-9-34-21/h3-10,13-14,27H,11-12H2,1-2H3
InChIKeyNSZYUZFBDUHOCN-UHFFFAOYSA-N
XLogP3.97
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
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]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 58541591) is N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide is COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2cn(C)cn2)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]-1-methylimidazole-4-sulfonamide?
The InChIKey is NSZYUZFBDUHOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S2/c1-28-13-22(26-14-28)35(30,31)27-16-6-7-19(33-23-18(24)4-3-5-20(23)32-2)15(10-16)11-17(29)12-21-25-8-9-34-21/h3-10,13-14,27H,11-12H2,1-2H3.
What are the key properties of N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 516.58 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 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]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 58541591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).