(1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane

C13H17NO3S — CID 53362818

IUPAC(1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3O[C@@H]3CC2)cc1
InChIInChI=1S/C13H17NO3S/c1-10-2-4-11(5-3-10)18(15,16)14-8-6-12-13(17-12)7-9-14/h2-5,12-13H,6-9H2,1H3/t12-,13+
InChIKeyFMUJRGBNVFBSFU-BETUJISGSA-N
MW267.35 g/mol
LogP1.55
Rot. Bonds2

About (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane

(1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane (PubChem CID 53362818) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane
PubChem CID53362818
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3O[C@@H]3CC2)cc1
InChIInChI=1S/C13H17NO3S/c1-10-2-4-11(5-3-10)18(15,16)14-8-6-12-13(17-12)7-9-14/h2-5,12-13H,6-9H2,1H3/t12-,13+
InChIKeyFMUJRGBNVFBSFU-BETUJISGSA-N
XLogP1.55
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane?
The IUPAC name of (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane (CID 53362818) is (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane?
The canonical SMILES for (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane is Cc1ccc(S(=O)(=O)N2CC[C@@H]3O[C@@H]3CC2)cc1.
What is the InChIKey of (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane?
The InChIKey is FMUJRGBNVFBSFU-BETUJISGSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-2-4-11(5-3-10)18(15,16)14-8-6-12-13(17-12)7-9-14/h2-5,12-13H,6-9H2,1H3/t12-,13+.
What are the key properties of (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane?
(1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane has a molecular weight of 267.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-methylphenyl)sulfonyl-8-oxa-4-azabicyclo[5.1.0]octane is sourced from PubChem (CID 53362818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).