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

C21H25N5O3S — CID 118471117

IUPAC3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(C)COC2)cc1-c1cncc(-c2cn(C)nc2C)n1
InChIInChI=1S/C21H25N5O3S/c1-14-5-6-16(30(27,28)23-11-21(3)12-29-13-21)7-17(14)19-8-22-9-20(24-19)18-10-26(4)25-15(18)2/h5-10,23H,11-13H2,1-4H3
InChIKeyOJHSROFLMBEBRH-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.48
Rot. Bonds6

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

3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide (PubChem CID 118471117) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
PubChem CID118471117
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(C)COC2)cc1-c1cncc(-c2cn(C)nc2C)n1
InChIInChI=1S/C21H25N5O3S/c1-14-5-6-16(30(27,28)23-11-21(3)12-29-13-21)7-17(14)19-8-22-9-20(24-19)18-10-26(4)25-15(18)2/h5-10,23H,11-13H2,1-4H3
InChIKeyOJHSROFLMBEBRH-UHFFFAOYSA-N
XLogP2.48
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 126577433
4-methyl-3-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490711
3-[5-amino-6-(3-methylpyrazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164628355
4-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 19355820
US9156811, Ddd100869
CID 58561104
US9156811, Ddd100796
CID 58561252
US9156811, Ddd100882
CID 58561385
US9156811, Ddd100793
CID 58561409

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide (CID 118471117) is 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(C)COC2)cc1-c1cncc(-c2cn(C)nc2C)n1.
What is the InChIKey of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide?
The InChIKey is OJHSROFLMBEBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-5-6-16(30(27,28)23-11-21(3)12-29-13-21)7-17(14)19-8-22-9-20(24-19)18-10-26(4)25-15(18)2/h5-10,23H,11-13H2,1-4H3.
What are the key properties of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide?
3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 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]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 118471117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).