[4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate

C20H23BrN2O5S — CID 91069172

IUPAC[4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3cnc(Br)cn3)cc2)CCO1
InChIInChI=1S/C20H23BrN2O5S/c1-20(2,3)17-10-14(8-9-27-17)19(24)28-29(25,26)15-6-4-13(5-7-15)16-11-23-18(21)12-22-16/h4-7,11-12,14,17H,8-10H2,1-3H3
InChIKeyQVOUAWHRESXDDA-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.98
Rot. Bonds4

About [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate

[4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate (PubChem CID 91069172) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate.

Molecular Properties

Compound Name[4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
PubChem CID91069172
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name[4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3cnc(Br)cn3)cc2)CCO1
InChIInChI=1S/C20H23BrN2O5S/c1-20(2,3)17-10-14(8-9-27-17)19(24)28-29(25,26)15-6-4-13(5-7-15)16-11-23-18(21)12-22-16/h4-7,11-12,14,17H,8-10H2,1-3H3
InChIKeyQVOUAWHRESXDDA-UHFFFAOYSA-N
XLogP3.98
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The IUPAC name of [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate (CID 91069172) is [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate.
What is the SMILES notation for [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The canonical SMILES for [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate is CC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(-c3cnc(Br)cn3)cc2)CCO1.
What is the InChIKey of [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The InChIKey is QVOUAWHRESXDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-20(2,3)17-10-14(8-9-27-17)19(24)28-29(25,26)15-6-4-13(5-7-15)16-11-23-18(21)12-22-16/h4-7,11-12,14,17H,8-10H2,1-3H3.
What are the key properties of [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate?
[4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate has a molecular weight of 483.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromopyrazin-2-yl)phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate is sourced from PubChem (CID 91069172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).