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

C19H24N6O4S — CID 5329566

IUPAC4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O
InChIInChI=1S/C19H24N6O4S/c1-28-14-9-13(7-8-15(14)30(20,26)27)23-19-24-17-16(21-11-22-17)18(25-19)29-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)
InChIKeyWYJJUIPBAVISMJ-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.71
Rot. Bonds7

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

4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide (PubChem CID 5329566) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide
PubChem CID5329566
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O
InChIInChI=1S/C19H24N6O4S/c1-28-14-9-13(7-8-15(14)30(20,26)27)23-19-24-17-16(21-11-22-17)18(25-19)29-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)
InChIKeyWYJJUIPBAVISMJ-UHFFFAOYSA-N
XLogP2.71
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide?
The IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide (CID 5329566) is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide is COc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O.
What is the InChIKey of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide?
The InChIKey is WYJJUIPBAVISMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-28-14-9-13(7-8-15(14)30(20,26)27)23-19-24-17-16(21-11-22-17)18(25-19)29-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25).
What are the key properties of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide?
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide has a molecular weight of 432.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 5329566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).