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

C21H27N5O3S — CID 164609660

IUPAC3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1
InChIInChI=1S/C21H27N5O3S/c1-13-6-7-16(30(28,29)24-12-21(3,4)27)9-17(13)15-8-18(20(22)23-10-15)19-11-26(5)25-14(19)2/h6-11,24,27H,12H2,1-5H3,(H2,22,23)
InChIKeyDOQANQPNKNGASN-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.40
Rot. Bonds6

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

3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (PubChem CID 164609660) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
PubChem CID164609660
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1
InChIInChI=1S/C21H27N5O3S/c1-13-6-7-16(30(28,29)24-12-21(3,4)27)9-17(13)15-8-18(20(22)23-10-15)19-11-26(5)25-14(19)2/h6-11,24,27H,12H2,1-5H3,(H2,22,23)
InChIKeyDOQANQPNKNGASN-UHFFFAOYSA-N
XLogP2.40
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US9156811, Ddd87763
CID 58561340
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
US9156811, Ddd86213
CID 58561184
3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164617956
3-[5-amino-6-(3-methylpyrazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164628355
US10112926, Example 81
CID 118470134

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (CID 164609660) is 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1.
What is the InChIKey of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is DOQANQPNKNGASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-13-6-7-16(30(28,29)24-12-21(3,4)27)9-17(13)15-8-18(20(22)23-10-15)19-11-26(5)25-14(19)2/h6-11,24,27H,12H2,1-5H3,(H2,22,23).
What are the key properties of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 2.40, 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-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 164609660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).