N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide

C13H14N2O4S — CID 10565716

IUPACN-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H]3OC(=O)N[C@@H]23)cc1
InChIInChI=1S/C13H14N2O4S/c1-8-2-4-9(5-3-8)20(17,18)15-10-6-7-11-12(10)14-13(16)19-11/h2-7,10-12,15H,1H3,(H,14,16)/t10-,11-,12+/m1/s1
InChIKeyOFHDUUYUEJCKDD-UTUOFQBUSA-N
MW294.33 g/mol
LogP0.69
Rot. Bonds3

About N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide

N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide (PubChem CID 10565716) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide
PubChem CID10565716
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC NameN-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H]3OC(=O)N[C@@H]23)cc1
InChIInChI=1S/C13H14N2O4S/c1-8-2-4-9(5-3-8)20(17,18)15-10-6-7-11-12(10)14-13(16)19-11/h2-7,10-12,15H,1H3,(H,14,16)/t10-,11-,12+/m1/s1
InChIKeyOFHDUUYUEJCKDD-UTUOFQBUSA-N
XLogP0.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-cyclopent-2-en-1-yl-4-methylbenzenesulfonamide
CID 11183983
4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide
CID 11845877
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
4-methyl-N-(1-methylpiperidin-2-yl)benzenesulfonamide
CID 57066316
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
4-methyl-N-[(6S)-5-oxo-2H-pyran-6-yl]benzenesulfonamide
CID 71560269
4-methyl-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023387

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide (CID 10565716) is N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H]3OC(=O)N[C@@H]23)cc1.
What is the InChIKey of N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is OFHDUUYUEJCKDD-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-2-4-9(5-3-8)20(17,18)15-10-6-7-11-12(10)14-13(16)19-11/h2-7,10-12,15H,1H3,(H,14,16)/t10-,11-,12+/m1/s1.
What are the key properties of N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide?
N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 294.33 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10565716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).