5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

C12H13NO4S — CID 13314202

IUPAC5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C3CC2CO3)cc1
InChIInChI=1S/C12H13NO4S/c1-8-2-4-10(5-3-8)18(15,16)13-9-6-11(12(13)14)17-7-9/h2-5,9,11H,6-7H2,1H3
InChIKeyNGZKUJNRBORMLN-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.68
Rot. Bonds2

About 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one (PubChem CID 13314202) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
PubChem CID13314202
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C3CC2CO3)cc1
InChIInChI=1S/C12H13NO4S/c1-8-2-4-10(5-3-8)18(15,16)13-9-6-11(12(13)14)17-7-9/h2-5,9,11H,6-7H2,1H3
InChIKeyNGZKUJNRBORMLN-UHFFFAOYSA-N
XLogP0.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
5-(2-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 84777238
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 102263590

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one (CID 13314202) is 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one is Cc1ccc(S(=O)(=O)N2C(=O)C3CC2CO3)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is NGZKUJNRBORMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8-2-4-10(5-3-8)18(15,16)13-9-6-11(12(13)14)17-7-9/h2-5,9,11H,6-7H2,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 267.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 13314202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).