3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

C21H27N5O3S — CID 118472589

IUPAC3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cn(C)nc2C)n1
InChIInChI=1S/C21H27N5O3S/c1-14-6-7-16(30(28,29)23-9-8-21(3,4)27)10-17(14)19-11-22-12-20(24-19)18-13-26(5)25-15(18)2/h6-7,10-13,23,27H,8-9H2,1-5H3
InChIKeyJDZSJMYXUCQNLL-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.60
Rot. Bonds7

About 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (PubChem CID 118472589) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
PubChem CID118472589
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cn(C)nc2C)n1
InChIInChI=1S/C21H27N5O3S/c1-14-6-7-16(30(28,29)23-9-8-21(3,4)27)10-17(14)19-11-22-12-20(24-19)18-13-26(5)25-15(18)2/h6-7,10-13,23,27H,8-9H2,1-5H3
InChIKeyJDZSJMYXUCQNLL-UHFFFAOYSA-N
XLogP2.60
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3,4-dimethylphenyl)sulfonylpyrazol-4-yl]pyridine-2-carboxamide
CID 52934736
2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide
CID 86305771
2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide
CID 86305818
2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
CID 86306021
US10112926, Example 60
CID 118470060
US10112926, Example 4.4
CID 118470198
3-[5-amino-6-(2-methyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470300
US10112926, Example 61
CID 118470391
3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470474
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470524
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 126577433
4-methyl-3-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490641

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (CID 118472589) is 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cn(C)nc2C)n1.
What is the InChIKey of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is JDZSJMYXUCQNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14-6-7-16(30(28,29)23-9-8-21(3,4)27)10-17(14)19-11-22-12-20(24-19)18-13-26(5)25-15(18)2/h6-7,10-13,23,27H,8-9H2,1-5H3.
What are the key properties of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118472589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).