2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide

C20H21FN4O3S — CID 90314277

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide
SMILESCOC[C@H](C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C20H21FN4O3S/c1-13(12-28-2)25-29(26,27)19-6-4-3-5-15(19)14-7-8-16(17(21)9-14)18-10-24-20(22)11-23-18/h3-11,13,25H,12H2,1-2H3,(H2,22,24)/t13-/m0/s1
InChIKeyDYUPALFOBPGRIK-ZDUSSCGKSA-N
MW416.48 g/mol
LogP2.85
Rot. Bonds7

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide (PubChem CID 90314277) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide
PubChem CID90314277
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide
SMILESCOC[C@H](C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C20H21FN4O3S/c1-13(12-28-2)25-29(26,27)19-6-4-3-5-15(19)14-7-8-16(17(21)9-14)18-10-24-20(22)11-23-18/h3-11,13,25H,12H2,1-2H3,(H2,22,24)/t13-/m0/s1
InChIKeyDYUPALFOBPGRIK-ZDUSSCGKSA-N
XLogP2.85
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.85
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)-1-methoxypropan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide (CID 90314277) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide is COC[C@H](C)NS(=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)-1-methoxypropan-2-yl]benzenesulfonamide?
The InChIKey is DYUPALFOBPGRIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-13(12-28-2)25-29(26,27)19-6-4-3-5-15(19)14-7-8-16(17(21)9-14)18-10-24-20(22)11-23-18/h3-11,13,25H,12H2,1-2H3,(H2,22,24)/t13-/m0/s1.
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide has a molecular weight of 416.48 g/mol, XLogP of 2.85, 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)-1-methoxypropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90314277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).