4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

C20H26N6O3S — CID 5329563

IUPAC4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H26N6O3S/c1-26(2)30(27,28)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyHAVTUEFHYMRXDG-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.31
Rot. Bonds7

About 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 5329563) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID5329563
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H26N6O3S/c1-26(2)30(27,28)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyHAVTUEFHYMRXDG-UHFFFAOYSA-N
XLogP3.31
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
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]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 5329563) is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HAVTUEFHYMRXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-26(2)30(27,28)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 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]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 5329563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).