3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

C19H24N6O3S — CID 118470797

IUPAC3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-n2cccn2)n1
InChIInChI=1S/C19H24N6O3S/c1-13-5-6-14(29(27,28)23-9-7-19(2,3)26)11-15(13)16-12-21-17(20)18(24-16)25-10-4-8-22-25/h4-6,8,10-12,23,26H,7,9H2,1-3H3,(H2,20,21)
InChIKeyXYAHXYUCPIBWPD-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.66
Rot. Bonds7

About 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (PubChem CID 118470797) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
PubChem CID118470797
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-n2cccn2)n1
InChIInChI=1S/C19H24N6O3S/c1-13-5-6-14(29(27,28)23-9-7-19(2,3)26)11-15(13)16-12-21-17(20)18(24-16)25-10-4-8-22-25/h4-6,8,10-12,23,26H,7,9H2,1-3H3,(H2,20,21)
InChIKeyXYAHXYUCPIBWPD-UHFFFAOYSA-N
XLogP1.66
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 118470885
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 126569996
3-[5-amino-6-[6-(oxan-4-yloxy)-3-pyridinyl]pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 126570031
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane
CID 157460188
1-[[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]methyl]cyclopropane-1-carboxamide
CID 126570051
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470319
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 126570064
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide
CID 126570016
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 118470503
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
CID 164607355
N-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]acetamide;2,2,2-trifluoroacetic acid
CID 155210391
2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate
CID 155210381

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (CID 118470797) is 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-n2cccn2)n1.
What is the InChIKey of 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is XYAHXYUCPIBWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-13-5-6-14(29(27,28)23-9-7-19(2,3)26)11-15(13)16-12-21-17(20)18(24-16)25-10-4-8-22-25/h4-6,8,10-12,23,26H,7,9H2,1-3H3,(H2,20,21).
What are the key properties of 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).