4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide

C18H22N6O3S — CID 4566

IUPAC4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyOWXORKPNCHJYOF-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.70
Rot. Bonds6

About 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide

4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide (PubChem CID 4566) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide
PubChem CID4566
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyOWXORKPNCHJYOF-UHFFFAOYSA-N
XLogP2.70
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide (CID 4566) is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide?
The InChIKey is OWXORKPNCHJYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24).
What are the key properties of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide?
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 4566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).