N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide

C13H13N5O2S — CID 172688411

IUPACN-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H13N5O2S/c1-2-21(19,20)18-10-5-3-9(4-6-10)11-12-13(16-7-14-11)17-8-15-12/h3-8,18H,2H2,1H3,(H,14,15,16,17)
InChIKeyBIQHXWOZQGFLIH-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.78
Rot. Bonds4

About N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide

N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide (PubChem CID 172688411) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide
PubChem CID172688411
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC NameN-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H13N5O2S/c1-2-21(19,20)18-10-5-3-9(4-6-10)11-12-13(16-7-14-11)17-8-15-12/h3-8,18H,2H2,1H3,(H,14,15,16,17)
InChIKeyBIQHXWOZQGFLIH-UHFFFAOYSA-N
XLogP1.78
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide (CID 172688411) is N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2ncnc3nc[nH]c23)cc1.
What is the InChIKey of N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide?
The InChIKey is BIQHXWOZQGFLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-2-21(19,20)18-10-5-3-9(4-6-10)11-12-13(16-7-14-11)17-8-15-12/h3-8,18H,2H2,1H3,(H,14,15,16,17).
What are the key properties of N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide?
N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide has a molecular weight of 303.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 172688411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).