[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone

C20H19N3O3S — CID 54597164

IUPAC[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O3S/c1-13(2)27(25,26)16-10-8-14(9-11-16)17-12-22-20(21)18(23-17)19(24)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22)
InChIKeyFYRKTNPKVRKXOM-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.14
Rot. Bonds5

About [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone

[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone (PubChem CID 54597164) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone
PubChem CID54597164
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O3S/c1-13(2)27(25,26)16-10-8-14(9-11-16)17-12-22-20(21)18(23-17)19(24)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22)
InChIKeyFYRKTNPKVRKXOM-UHFFFAOYSA-N
XLogP3.14
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone?
The IUPAC name of [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone (CID 54597164) is [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone?
The canonical SMILES for [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)c3ccccc3)n2)cc1.
What is the InChIKey of [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone?
The InChIKey is FYRKTNPKVRKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13(2)27(25,26)16-10-8-14(9-11-16)17-12-22-20(21)18(23-17)19(24)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22).
What are the key properties of [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone?
[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone has a molecular weight of 381.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-phenylmethanone is sourced from PubChem (CID 54597164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).