6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one

C20H20N2O4S — CID 16735836

IUPAC6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one
SMILESO=C(CCCCCS(=O)(=O)c1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O4S/c23-18(20-22-15-19(26-20)17-11-6-7-13-21-17)12-5-2-8-14-27(24,25)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14H2
InChIKeyYXAVBXJVZMXIAO-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.95
Rot. Bonds9

About 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one

6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one (PubChem CID 16735836) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one
PubChem CID16735836
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one
SMILESO=C(CCCCCS(=O)(=O)c1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O4S/c23-18(20-22-15-19(26-20)17-11-6-7-13-21-17)12-5-2-8-14-27(24,25)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14H2
InChIKeyYXAVBXJVZMXIAO-UHFFFAOYSA-N
XLogP3.95
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one?
The IUPAC name of 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one (CID 16735836) is 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one.
What is the SMILES notation for 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one?
The canonical SMILES for 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one is O=C(CCCCCS(=O)(=O)c1ccccc1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one?
The InChIKey is YXAVBXJVZMXIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c23-18(20-22-15-19(26-20)17-11-6-7-13-21-17)12-5-2-8-14-27(24,25)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15H,2,5,8,12,14H2.
What are the key properties of 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one?
6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one has a molecular weight of 384.46 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hexan-1-one is sourced from PubChem (CID 16735836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).