N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide

C22H22N6O4S — CID 1489654

IUPACN-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c23)cc1
InChIInChI=1S/C22H22N6O4S/c1-14-5-7-15(8-6-14)19-18-20(23-13-24-21(18)27(25-19)22(2,3)4)26-33(31,32)17-11-9-16(10-12-17)28(29)30/h5-13H,1-4H3,(H,23,24,26)
InChIKeyKJEPYMRAOUQKRE-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.27
Rot. Bonds5

About N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide

N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide (PubChem CID 1489654) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
PubChem CID1489654
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC NameN-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c23)cc1
InChIInChI=1S/C22H22N6O4S/c1-14-5-7-15(8-6-14)19-18-20(23-13-24-21(18)27(25-19)22(2,3)4)26-33(31,32)17-11-9-16(10-12-17)28(29)30/h5-13H,1-4H3,(H,23,24,26)
InChIKeyKJEPYMRAOUQKRE-UHFFFAOYSA-N
XLogP4.27
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide (CID 1489654) is N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide is Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c23)cc1.
What is the InChIKey of N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The InChIKey is KJEPYMRAOUQKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-14-5-7-15(8-6-14)19-18-20(23-13-24-21(18)27(25-19)22(2,3)4)26-33(31,32)17-11-9-16(10-12-17)28(29)30/h5-13H,1-4H3,(H,23,24,26).
What are the key properties of N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide has a molecular weight of 466.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1489654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).