N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide

C13H14N6O2S — CID 122188396

IUPACN,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H14N6O2S/c1-8-3-4-9(22(20,21)14-2)5-10(8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19)
InChIKeyHAPJCFVQJHLPFJ-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.31
Rot. Bonds4

About N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide

N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide (PubChem CID 122188396) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide
PubChem CID122188396
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC NameN,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H14N6O2S/c1-8-3-4-9(22(20,21)14-2)5-10(8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19)
InChIKeyHAPJCFVQJHLPFJ-UHFFFAOYSA-N
XLogP1.31
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The IUPAC name of N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide (CID 122188396) is N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(C)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The InChIKey is HAPJCFVQJHLPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-8-3-4-9(22(20,21)14-2)5-10(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 N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide has a molecular weight of 318.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-(7H-purin-6-ylamino)benzenesulfonamide is sourced from PubChem (CID 122188396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).