4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide

C12H10BrN5O2S — CID 107858527

IUPAC4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnc2nc[nH]c12)c1ccc(CBr)cc1
InChIInChI=1S/C12H10BrN5O2S/c13-5-8-1-3-9(4-2-8)21(19,20)18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H2,14,15,16,17,18)
InChIKeyQYFNKYBXKFJGKL-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.05
Rot. Bonds4

About 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide

4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide (PubChem CID 107858527) has the molecular formula C12H10BrN5O2S and a molecular weight of 368.22 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide
PubChem CID107858527
Molecular FormulaC12H10BrN5O2S
Molecular Weight368.22 g/mol
Exact Mass366.97
IUPAC Name4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnc2nc[nH]c12)c1ccc(CBr)cc1
InChIInChI=1S/C12H10BrN5O2S/c13-5-8-1-3-9(4-2-8)21(19,20)18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H2,14,15,16,17,18)
InChIKeyQYFNKYBXKFJGKL-UHFFFAOYSA-N
XLogP2.05
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide (CID 107858527) is 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide is O=S(=O)(Nc1ncnc2nc[nH]c12)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide?
The InChIKey is QYFNKYBXKFJGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2S/c13-5-8-1-3-9(4-2-8)21(19,20)18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H2,14,15,16,17,18).
What are the key properties of 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide?
4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide has a molecular weight of 368.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(7H-purin-6-yl)benzenesulfonamide is sourced from PubChem (CID 107858527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).