4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide

C21H21N5O2S — CID 118200646

IUPAC4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccnc3cc(-c4cccnc4)nn23)cc1
InChIInChI=1S/C21H21N5O2S/c1-21(2,3)16-6-8-17(9-7-16)29(27,28)25-19-10-12-23-20-13-18(24-26(19)20)15-5-4-11-22-14-15/h4-14,25H,1-3H3
InChIKeyKARSWRWFROXFQP-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.89
Rot. Bonds4

About 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide

4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide (PubChem CID 118200646) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide
PubChem CID118200646
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccnc3cc(-c4cccnc4)nn23)cc1
InChIInChI=1S/C21H21N5O2S/c1-21(2,3)16-6-8-17(9-7-16)29(27,28)25-19-10-12-23-20-13-18(24-26(19)20)15-5-4-11-22-14-15/h4-14,25H,1-3H3
InChIKeyKARSWRWFROXFQP-UHFFFAOYSA-N
XLogP3.89
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide (CID 118200646) is 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccnc3cc(-c4cccnc4)nn23)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide?
The InChIKey is KARSWRWFROXFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-21(2,3)16-6-8-17(9-7-16)29(27,28)25-19-10-12-23-20-13-18(24-26(19)20)15-5-4-11-22-14-15/h4-14,25H,1-3H3.
What are the key properties of 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide?
4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzenesulfonamide is sourced from PubChem (CID 118200646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).