2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide

C25H23FN4O3S — CID 134231963

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](O)c1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C25H23FN4O3S/c1-30(16-23(31)17-7-3-2-4-8-17)34(32,33)24-10-6-5-9-19(24)18-11-12-20(21(26)13-18)22-14-29-25(27)15-28-22/h2-15,23,31H,16H2,1H3,(H2,27,29)/t23-/m1/s1
InChIKeyXEABSIXFGVTFPZ-HSZRJFAPSA-N
MW478.55 g/mol
LogP3.89
Rot. Bonds7

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide (PubChem CID 134231963) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide
PubChem CID134231963
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](O)c1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C25H23FN4O3S/c1-30(16-23(31)17-7-3-2-4-8-17)34(32,33)24-10-6-5-9-19(24)18-11-12-20(21(26)13-18)22-14-29-25(27)15-28-22/h2-15,23,31H,16H2,1H3,(H2,27,29)/t23-/m1/s1
InChIKeyXEABSIXFGVTFPZ-HSZRJFAPSA-N
XLogP3.89
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.89
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-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide (CID 134231963) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide is CN(C[C@@H](O)c1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide?
The InChIKey is XEABSIXFGVTFPZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-30(16-23(31)17-7-3-2-4-8-17)34(32,33)24-10-6-5-9-19(24)18-11-12-20(21(26)13-18)22-14-29-25(27)15-28-22/h2-15,23,31H,16H2,1H3,(H2,27,29)/t23-/m1/s1.
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide has a molecular weight of 478.55 g/mol, XLogP of 3.89, 7 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-[(2S)-2-hydroxy-2-phenylethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 134231963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).