3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C16H16N2O4S — CID 75442440

IUPAC3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)CCCn2c(=O)oc3cccnc32)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)23(20,21)11-3-10-18-15-14(22-16(18)19)4-2-9-17-15/h2,4-9H,3,10-11H2,1H3
InChIKeyHUUZSVUSFZENGE-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.16
Rot. Bonds5

About 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 75442440) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID75442440
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)CCCn2c(=O)oc3cccnc32)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)23(20,21)11-3-10-18-15-14(22-16(18)19)4-2-9-17-15/h2,4-9H,3,10-11H2,1H3
InChIKeyHUUZSVUSFZENGE-UHFFFAOYSA-N
XLogP2.16
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 75442440) is 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is Cc1ccc(S(=O)(=O)CCCn2c(=O)oc3cccnc32)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is HUUZSVUSFZENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)23(20,21)11-3-10-18-15-14(22-16(18)19)4-2-9-17-15/h2,4-9H,3,10-11H2,1H3.
What are the key properties of 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 332.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 75442440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).