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

C13H14N6O3S — CID 54675600

IUPAC4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H14N6O3S/c1-14-23(20,21)8-3-4-10(22-2)9(5-8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19)
InChIKeyBPLXBAKTEKOHEK-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.01
Rot. Bonds5

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

4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (PubChem CID 54675600) has the molecular formula C13H14N6O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
PubChem CID54675600
Molecular FormulaC13H14N6O3S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC Name4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H14N6O3S/c1-14-23(20,21)8-3-4-10(22-2)9(5-8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19)
InChIKeyBPLXBAKTEKOHEK-UHFFFAOYSA-N
XLogP1.01
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (CID 54675600) is 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(OC)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The InChIKey is BPLXBAKTEKOHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S/c1-14-23(20,21)8-3-4-10(22-2)9(5-8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide has a molecular weight of 334.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).