2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide

C20H19FN4O3S — CID 90315150

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)COC1
InChIInChI=1S/C20H19FN4O3S/c1-20(11-28-12-20)25-29(26,27)18-5-3-2-4-14(18)13-6-7-15(16(21)8-13)17-9-24-19(22)10-23-17/h2-10,25H,11-12H2,1H3,(H2,22,24)
InChIKeyVRJKADOOSUAVIY-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide (PubChem CID 90315150) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide
PubChem CID90315150
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)COC1
InChIInChI=1S/C20H19FN4O3S/c1-20(11-28-12-20)25-29(26,27)18-5-3-2-4-14(18)13-6-7-15(16(21)8-13)17-9-24-19(22)10-23-17/h2-10,25H,11-12H2,1H3,(H2,22,24)
InChIKeyVRJKADOOSUAVIY-UHFFFAOYSA-N
XLogP2.60
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide (CID 90315150) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide is CC1(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)COC1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide?
The InChIKey is VRJKADOOSUAVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-20(11-28-12-20)25-29(26,27)18-5-3-2-4-14(18)13-6-7-15(16(21)8-13)17-9-24-19(22)10-23-17/h2-10,25H,11-12H2,1H3,(H2,22,24).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide has a molecular weight of 414.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide is sourced from PubChem (CID 90315150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).