3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide

C22H28N6O3S — CID 118470485

IUPAC3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(C)CCCO2)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1
InChIInChI=1S/C22H28N6O3S/c1-14-6-7-16(32(29,30)25-13-22(3)8-5-9-31-22)10-17(14)19-11-24-21(23)20(26-19)18-12-28(4)27-15(18)2/h6-7,10-12,25H,5,8-9,13H2,1-4H3,(H2,23,24)
InChIKeyKDRIDYVZUHPVGU-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.59
Rot. Bonds6

About 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide

3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide (PubChem CID 118470485) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
PubChem CID118470485
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(C)CCCO2)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1
InChIInChI=1S/C22H28N6O3S/c1-14-6-7-16(32(29,30)25-13-22(3)8-5-9-31-22)10-17(14)19-11-24-21(23)20(26-19)18-12-28(4)27-15(18)2/h6-7,10-12,25H,5,8-9,13H2,1-4H3,(H2,23,24)
InChIKeyKDRIDYVZUHPVGU-UHFFFAOYSA-N
XLogP2.59
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide
CID 118470369
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-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
CID 118470462
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470319
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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 135134432
3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 106546478
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
CID 155210228
3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 126569975
3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 118470885
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide
CID 155210333
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607362

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide (CID 118470485) is 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(C)CCCO2)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1.
What is the InChIKey of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is KDRIDYVZUHPVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-14-6-7-16(32(29,30)25-13-22(3)8-5-9-31-22)10-17(14)19-11-24-21(23)20(26-19)18-12-28(4)27-15(18)2/h6-7,10-12,25H,5,8-9,13H2,1-4H3,(H2,23,24).
What are the key properties of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide?
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 456.57 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 118470485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).