4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide

C21H20ClN5O2S — CID 25134806

IUPAC4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2cnc3cncnc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,3)14-4-7-16(8-5-14)30(28,29)26-17-9-6-15(22)10-19(17)27-13-25-18-11-23-12-24-20(18)27/h4-13,26H,1-3H3
InChIKeyYKOSSMAOYYVVIS-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.57
Rot. Bonds4

About 4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide

4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide (PubChem CID 25134806) 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-9-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide
PubChem CID25134806
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2cnc3cncnc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,3)14-4-7-16(8-5-14)30(28,29)26-17-9-6-15(22)10-19(17)27-13-25-18-11-23-12-24-20(18)27/h4-13,26H,1-3H3
InChIKeyYKOSSMAOYYVVIS-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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Related Compounds

N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzenesulfonamide
CID 71460978
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 135156190
6-(4-Butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 135156241
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine
CID 135156439
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156501
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-(4-propan-2-ylsulfonylpiperazin-1-yl)purine
CID 145984774
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
5-HT6R antagonist CPPQ
CID 162656068
4-(6-chloroimidazo[1,2-a]pyridin-2-yl)-N,N-diethylbenzenesulfonamide
CID 1157247
4-chloro-N-(1-methyl-2-{2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)benzenesulfonamide
CID 4910744
n-(5-(2-Aminoimidazo[1,2-a]pyridin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44125376

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide (CID 25134806) is 4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2cnc3cncnc32)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide?
The InChIKey is YKOSSMAOYYVVIS-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)10-19(17)27-13-25-18-11-23-12-24-20(18)27/h4-13,26H,1-3H3.
What are the key properties of 4-tert-butyl-N-(4-chloro-2-purin-9-ylphenyl)benzenesulfonamide?
4-tert-butyl-N-(4-chloro-2-purin-9-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-9-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 25134806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).