(3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one

C20H19NO4S — CID 11810749

IUPAC(3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H](C2)OC(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C20H19NO4S/c1-14-7-9-16(10-8-14)26(23,24)17-11-18-19(12-17)25-20(22)21(18)13-15-5-3-2-4-6-15/h2-11,18-19H,12-13H2,1H3/t18-,19+/m0/s1
InChIKeyIFUKXNVMCHAZTE-RBUKOAKNSA-N
MW369.44 g/mol
LogP3.45
Rot. Bonds4

About (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one

(3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one (PubChem CID 11810749) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
PubChem CID11810749
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H](C2)OC(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C20H19NO4S/c1-14-7-9-16(10-8-14)26(23,24)17-11-18-19(12-17)25-20(22)21(18)13-15-5-3-2-4-6-15/h2-11,18-19H,12-13H2,1H3/t18-,19+/m0/s1
InChIKeyIFUKXNVMCHAZTE-RBUKOAKNSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazine-1-carboxylic acid ethyl ester
CID 44312468
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168592
7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
(4R)-3-benzyl-4-[(S)-hydroxy-(4-methylsulfonylphenyl)methyl]-1,3-oxazolidin-2-one
CID 56594938
Tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 85410122
(4S)-4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69818702
4-[[4-(4-Fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69818705
(3-(4-Fluorobenzyl)-2-oxooxazolidin-5-yl)methyl 4-methylbenzenesulfonate
CID 90189983
Tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91365612
tert-butyl (4S)-4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140475624
(4R)-3-[(1S)-1-(benzenesulfonyl)-3-methylbutyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 10971416
(4R)-3-[1-(benzenesulfonyl)ethyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 12158425

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one (CID 11810749) is (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one is Cc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H](C2)OC(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The InChIKey is IFUKXNVMCHAZTE-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-14-7-9-16(10-8-14)26(23,24)17-11-18-19(12-17)25-20(22)21(18)13-15-5-3-2-4-6-15/h2-11,18-19H,12-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
(3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one has a molecular weight of 369.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one is sourced from PubChem (CID 11810749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).