4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole

C13H15NO3S — CID 56970537

IUPAC4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole
SMILESCN1OCC2=C1CCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c1-14-12-7-8-13(11(12)9-17-14)18(15,16)10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3
InChIKeyNKTJGONRJRBJKI-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.75
Rot. Bonds2

About 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole

4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole (PubChem CID 56970537) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole
PubChem CID56970537
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole
SMILESCN1OCC2=C1CCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c1-14-12-7-8-13(11(12)9-17-14)18(15,16)10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3
InChIKeyNKTJGONRJRBJKI-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole (CID 56970537) is 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole is CN1OCC2=C1CCC2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole?
The InChIKey is NKTJGONRJRBJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-14-12-7-8-13(11(12)9-17-14)18(15,16)10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole?
4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole has a molecular weight of 265.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 56970537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).