4-(7H-purin-6-ylamino)benzenesulfonic acid

C11H9N5O3S — CID 22147127

IUPAC4-(7H-purin-6-ylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C11H9N5O3S/c17-20(18,19)8-3-1-7(2-4-8)16-11-9-10(13-5-12-9)14-6-15-11/h1-6H,(H,17,18,19)(H2,12,13,14,15,16)
InChIKeyYTWHFSJHDVXSGN-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.34
Rot. Bonds3

About 4-(7H-purin-6-ylamino)benzenesulfonic acid

4-(7H-purin-6-ylamino)benzenesulfonic acid (PubChem CID 22147127) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-(7H-purin-6-ylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(7H-purin-6-ylamino)benzenesulfonic acid
PubChem CID22147127
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC Name4-(7H-purin-6-ylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C11H9N5O3S/c17-20(18,19)8-3-1-7(2-4-8)16-11-9-10(13-5-12-9)14-6-15-11/h1-6H,(H,17,18,19)(H2,12,13,14,15,16)
InChIKeyYTWHFSJHDVXSGN-UHFFFAOYSA-N
XLogP1.34
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 118478772
N-(3,5-difluorophenyl)-7H-purin-6-amine
CID 69242091
butyl 4-(7H-purin-6-ylamino)benzoate
CID 2155038
N-[4-(morpholin-4-ylmethyl)phenyl]-7H-purin-6-amine
CID 108773228
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-purin-6-amine
CID 108777633
1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
CID 108778162
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569
N-(7H-purin-6-yl)hydroxylamine
CID 21876
4-phenyl-N-(7H-purin-6-yl)benzenesulfonamide
CID 122531268
N-[2-(trifluoromethyl)-4-pyridinyl]-7H-purin-6-amine
CID 164805836
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate
CID 87767741

Frequently Asked Questions

What is the IUPAC name of 4-(7H-purin-6-ylamino)benzenesulfonic acid?
The IUPAC name of 4-(7H-purin-6-ylamino)benzenesulfonic acid (CID 22147127) is 4-(7H-purin-6-ylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(7H-purin-6-ylamino)benzenesulfonic acid?
The canonical SMILES for 4-(7H-purin-6-ylamino)benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 4-(7H-purin-6-ylamino)benzenesulfonic acid?
The InChIKey is YTWHFSJHDVXSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3S/c17-20(18,19)8-3-1-7(2-4-8)16-11-9-10(13-5-12-9)14-6-15-11/h1-6H,(H,17,18,19)(H2,12,13,14,15,16).
What are the key properties of 4-(7H-purin-6-ylamino)benzenesulfonic acid?
4-(7H-purin-6-ylamino)benzenesulfonic acid has a molecular weight of 291.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-purin-6-ylamino)benzenesulfonic acid is sourced from PubChem (CID 22147127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).