3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide

C20H25N5O3S — CID 118470060

IUPAC3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1cnn(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)c1
InChIInChI=1S/C20H25N5O3S/c1-13-9-23-25(11-13)18-7-15(10-22-19(18)21)17-8-16(6-5-14(17)2)29(27,28)24-12-20(3,4)26/h5-11,24,26H,12H2,1-4H3,(H2,21,22)
InChIKeyBKNUWOQIJVIGMO-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.18
Rot. Bonds6

About 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide

3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (PubChem CID 118470060) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
PubChem CID118470060
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1cnn(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)c1
InChIInChI=1S/C20H25N5O3S/c1-13-9-23-25(11-13)18-7-15(10-22-19(18)21)17-8-16(6-5-14(17)2)29(27,28)24-12-20(3,4)26/h5-11,24,26H,12H2,1-4H3,(H2,21,22)
InChIKeyBKNUWOQIJVIGMO-UHFFFAOYSA-N
XLogP2.18
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US9156811, Ddd85624
CID 57393582
US9156811, Ddd87763
CID 58561340
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
US9156811, Ddd87748
CID 58561108
US9156811, Ddd86213
CID 58561184
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164609660
3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164617956

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (CID 118470060) is 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is Cc1cnn(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)c1.
What is the InChIKey of 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is BKNUWOQIJVIGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-13-9-23-25(11-13)18-7-15(10-22-19(18)21)17-8-16(6-5-14(17)2)29(27,28)24-12-20(3,4)26/h5-11,24,26H,12H2,1-4H3,(H2,21,22).
What are the key properties of 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(4-methylpyrazol-1-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).