3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide

C18H16N6O3S — CID 174597300

IUPAC3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccccc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)nc2nc[nH]c12
InChIInChI=1S/C18H16N6O3S/c1-27-14-8-3-2-7-13(14)15-16-17(21-10-20-16)24-18(23-15)22-11-5-4-6-12(9-11)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyZTVARJCHHARZEX-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.42
Rot. Bonds5

About 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide

3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide (PubChem CID 174597300) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
PubChem CID174597300
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccccc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)nc2nc[nH]c12
InChIInChI=1S/C18H16N6O3S/c1-27-14-8-3-2-7-13(14)15-16-17(21-10-20-16)24-18(23-15)22-11-5-4-6-12(9-11)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyZTVARJCHHARZEX-UHFFFAOYSA-N
XLogP2.42
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(3-methoxyphenyl)-7H-purine-2,6-diamine
CID 69033546
4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 123132899
3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376
3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 171849372
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[4-(1H-benzimidazol-4-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 24962848
2-N-pyridin-3-yl-6-N-(3,4,5-trimethoxyphenyl)-7H-purine-2,6-diamine
CID 117087762
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
4-[[6-[3-(aminomethyl)phenyl]-7H-purin-2-yl]amino]benzenesulfonamide
CID 164577972
2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine
CID 145496990
3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide
CID 11662521
3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 59279658

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide (CID 174597300) is 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide is COc1ccccc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)nc2nc[nH]c12.
What is the InChIKey of 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide?
The InChIKey is ZTVARJCHHARZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-27-14-8-3-2-7-13(14)15-16-17(21-10-20-16)24-18(23-15)22-11-5-4-6-12(9-11)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24).
What are the key properties of 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide?
3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide has a molecular weight of 396.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 174597300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).