(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one

C12H11NO3S — CID 135042515

IUPAC(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@H]3C=C[C@@H]32)cc1
InChIInChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)17(15,16)13-11-7-6-10(11)12(13)14/h2-7,10-11H,1H3/t10-,11+/m1/s1
InChIKeyQKOCTHCOPQFRLL-MNOVXSKESA-N
MW249.29 g/mol
LogP1.08
Rot. Bonds2

About (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one

(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 135042515) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID135042515
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@H]3C=C[C@@H]32)cc1
InChIInChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)17(15,16)13-11-7-6-10(11)12(13)14/h2-7,10-11H,1H3/t10-,11+/m1/s1
InChIKeyQKOCTHCOPQFRLL-MNOVXSKESA-N
XLogP1.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one
CID 75529929
5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 13314202
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11098356
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
CID 101064112

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 135042515) is (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one is Cc1ccc(S(=O)(=O)N2C(=O)[C@@H]3C=C[C@@H]32)cc1.
What is the InChIKey of (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is QKOCTHCOPQFRLL-MNOVXSKESA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)17(15,16)13-11-7-6-10(11)12(13)14/h2-7,10-11H,1H3/t10-,11+/m1/s1.
What are the key properties of (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 249.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 135042515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).