4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide

C21H21N5O2S — CID 162649506

IUPAC4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4cc(C)nn34)cc2)cc1
InChIInChI=1S/C21H21N5O2S/c1-14-4-6-18(7-5-14)25-29(27,28)19-10-8-17(9-11-19)23-21-12-15(2)22-20-13-16(3)24-26(20)21/h4-13,23,25H,1-3H3
InChIKeyNQOPTOMOOHTLLI-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.20
Rot. Bonds5

About 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide

4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 162649506) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID162649506
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4cc(C)nn34)cc2)cc1
InChIInChI=1S/C21H21N5O2S/c1-14-4-6-18(7-5-14)25-29(27,28)19-10-8-17(9-11-19)23-21-12-15(2)22-20-13-16(3)24-26(20)21/h4-13,23,25H,1-3H3
InChIKeyNQOPTOMOOHTLLI-UHFFFAOYSA-N
XLogP4.20
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide (CID 162649506) is 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4cc(C)nn34)cc2)cc1.
What is the InChIKey of 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is NQOPTOMOOHTLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-4-6-18(7-5-14)25-29(27,28)19-10-8-17(9-11-19)23-21-12-15(2)22-20-13-16(3)24-26(20)21/h4-13,23,25H,1-3H3.
What are the key properties of 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide?
4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 162649506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).