[4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

C24H28FN3O4S — CID 90700066

IUPAC[4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCOc1c(CCc2ccc(CS(N)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)c(F)c1C(C)(C)C
InChIInChI=1S/C24H28FN3O4S/c1-24(2,3)19-20(25)18(21-23(29)28-12-11-27-21)13-17(22(19)32-4)10-9-15-5-7-16(8-6-15)14-33(26,30)31/h5-8,11-13H,9-10,14H2,1-4H3,(H,28,29)(H2,26,30,31)
InChIKeyUYUHIWXBNUTFMM-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.46
Rot. Bonds7

About [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

[4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide (PubChem CID 90700066) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
PubChem CID90700066
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Name[4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCOc1c(CCc2ccc(CS(N)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)c(F)c1C(C)(C)C
InChIInChI=1S/C24H28FN3O4S/c1-24(2,3)19-20(25)18(21-23(29)28-12-11-27-21)13-17(22(19)32-4)10-9-15-5-7-16(8-6-15)14-33(26,30)31/h5-8,11-13H,9-10,14H2,1-4H3,(H,28,29)(H2,26,30,31)
InChIKeyUYUHIWXBNUTFMM-UHFFFAOYSA-N
XLogP3.46
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide (CID 90700066) is [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide is COc1c(CCc2ccc(CS(N)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)c(F)c1C(C)(C)C.
What is the InChIKey of [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is UYUHIWXBNUTFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-24(2,3)19-20(25)18(21-23(29)28-12-11-27-21)13-17(22(19)32-4)10-9-15-5-7-16(8-6-15)14-33(26,30)31/h5-8,11-13H,9-10,14H2,1-4H3,(H,28,29)(H2,26,30,31).
What are the key properties of [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
[4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 473.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90700066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).