(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C21H24N2O4S — CID 118703786

IUPAC(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3OCC(=O)N([C@@H](C)c4ccccc4)[C@H]3C2)cc1
InChIInChI=1S/C21H24N2O4S/c1-15-8-10-18(11-9-15)28(25,26)22-12-19-20(13-22)27-14-21(24)23(19)16(2)17-6-4-3-5-7-17/h3-11,16,19-20H,12-14H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyPSKSRPPFSUGSEY-VDGAXYAQSA-N
MW400.50 g/mol
LogP2.36
Rot. Bonds4

About (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 118703786) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID118703786
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3OCC(=O)N([C@@H](C)c4ccccc4)[C@H]3C2)cc1
InChIInChI=1S/C21H24N2O4S/c1-15-8-10-18(11-9-15)28(25,26)22-12-19-20(13-22)27-14-21(24)23(19)16(2)17-6-4-3-5-7-17/h3-11,16,19-20H,12-14H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyPSKSRPPFSUGSEY-VDGAXYAQSA-N
XLogP2.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

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CID 11167059
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3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
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(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 118703786) is (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3OCC(=O)N([C@@H](C)c4ccccc4)[C@H]3C2)cc1.
What is the InChIKey of (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is PSKSRPPFSUGSEY-VDGAXYAQSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15-8-10-18(11-9-15)28(25,26)22-12-19-20(13-22)27-14-21(24)23(19)16(2)17-6-4-3-5-7-17/h3-11,16,19-20H,12-14H2,1-2H3/t16-,19-,20-/m0/s1.
What are the key properties of (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 400.50 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 118703786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).