4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide

C21H20ClN5O2S — CID 25134860

IUPAC4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2cnc3ncncc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,3)14-4-7-16(8-5-14)30(28,29)26-17-9-6-15(22)10-18(17)27-13-25-20-19(27)11-23-12-24-20/h4-13,26H,1-3H3
InChIKeySEQFHJODSKTKAF-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.57
Rot. Bonds4

About 4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide

4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide (PubChem CID 25134860) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide
PubChem CID25134860
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2cnc3ncncc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,3)14-4-7-16(8-5-14)30(28,29)26-17-9-6-15(22)10-18(17)27-13-25-20-19(27)11-23-12-24-20/h4-13,26H,1-3H3
InChIKeySEQFHJODSKTKAF-UHFFFAOYSA-N
XLogP4.57
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.57
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-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide (CID 25134860) is 4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2cnc3ncncc32)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide?
The InChIKey is SEQFHJODSKTKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-21(2,3)14-4-7-16(8-5-14)30(28,29)26-17-9-6-15(22)10-18(17)27-13-25-20-19(27)11-23-12-24-20/h4-13,26H,1-3H3.
What are the key properties of 4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide?
4-tert-butyl-N-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide has a molecular weight of 441.94 g/mol, XLogP of 4.57, 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-(4-chloro-2-purin-7-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 25134860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).