4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide

C18H22N6O3S — CID 54675598

IUPAC4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC2CCCCC2)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C18H22N6O3S/c1-19-28(25,26)13-7-8-15(27-12-5-3-2-4-6-12)14(9-13)24-18-16-17(21-10-20-16)22-11-23-18/h7-12,19H,2-6H2,1H3,(H2,20,21,22,23,24)
InChIKeyXBDVKFFUDRXBFS-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.72
Rot. Bonds6

About 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide

4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (PubChem CID 54675598) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
PubChem CID54675598
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC2CCCCC2)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C18H22N6O3S/c1-19-28(25,26)13-7-8-15(27-12-5-3-2-4-6-12)14(9-13)24-18-16-17(21-10-20-16)22-11-23-18/h7-12,19H,2-6H2,1H3,(H2,20,21,22,23,24)
InChIKeyXBDVKFFUDRXBFS-UHFFFAOYSA-N
XLogP2.72
TPSA121.89 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 ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The IUPAC name of 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (CID 54675598) is 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The canonical SMILES for 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(OC2CCCCC2)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The InChIKey is XBDVKFFUDRXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-19-28(25,26)13-7-8-15(27-12-5-3-2-4-6-12)14(9-13)24-18-16-17(21-10-20-16)22-11-23-18/h7-12,19H,2-6H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).