3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide

C21H24F2N6O2S — CID 118470462

IUPAC3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(F)(F)CC2)cc1-c1cnc(N)c(-c2cnn(C)c2)n1
InChIInChI=1S/C21H24F2N6O2S/c1-13-3-4-16(32(30,31)28-15-5-7-21(22,23)8-6-15)9-17(13)18-11-25-20(24)19(27-18)14-10-26-29(2)12-14/h3-4,9-12,15,28H,5-8H2,1-2H3,(H2,24,25)
InChIKeyCEOAPERFFZKYGH-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.29
Rot. Bonds5

About 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide

3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide (PubChem CID 118470462) has the molecular formula C21H24F2N6O2S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
PubChem CID118470462
Molecular FormulaC21H24F2N6O2S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(F)(F)CC2)cc1-c1cnc(N)c(-c2cnn(C)c2)n1
InChIInChI=1S/C21H24F2N6O2S/c1-13-3-4-16(32(30,31)28-15-5-7-21(22,23)8-6-15)9-17(13)18-11-25-20(24)19(27-18)14-10-26-29(2)12-14/h3-4,9-12,15,28H,5-8H2,1-2H3,(H2,24,25)
InChIKeyCEOAPERFFZKYGH-UHFFFAOYSA-N
XLogP3.29
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide (CID 118470462) is 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCC(F)(F)CC2)cc1-c1cnc(N)c(-c2cnn(C)c2)n1.
What is the InChIKey of 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide?
The InChIKey is CEOAPERFFZKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2S/c1-13-3-4-16(32(30,31)28-15-5-7-21(22,23)8-6-15)9-17(13)18-11-25-20(24)19(27-18)14-10-26-29(2)12-14/h3-4,9-12,15,28H,5-8H2,1-2H3,(H2,24,25).
What are the key properties of 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).