(4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one

C26H32N4O10S2 — CID 139190403

IUPAC(4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3NC(=O)OC[C@H]32)cc1.Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3NC(=O)OC[C@H]32)cc1
InChIInChI=1S/2C13H16N2O5S/c2*1-8-2-4-9(5-3-8)21(18,19)15-6-11(16)12-10(15)7-20-13(17)14-12/h2*2-5,10-12,16H,6-7H2,1H3,(H,14,17)/t2*10-,11+,12+/m11/s1
InChIKeyNEOWYIIKNXVPEI-YVWKUZPWSA-N
MW624.69 g/mol
LogP-0.33
Rot. Bonds4

About (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one

(4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one (PubChem CID 139190403) has the molecular formula C26H32N4O10S2 and a molecular weight of 624.69 g/mol. Its IUPAC name is (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one
PubChem CID139190403
Molecular FormulaC26H32N4O10S2
Molecular Weight624.69 g/mol
Exact Mass624.16
IUPAC Name(4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3NC(=O)OC[C@H]32)cc1.Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3NC(=O)OC[C@H]32)cc1
InChIInChI=1S/2C13H16N2O5S/c2*1-8-2-4-9(5-3-8)21(18,19)15-6-11(16)12-10(15)7-20-13(17)14-12/h2*2-5,10-12,16H,6-7H2,1H3,(H,14,17)/t2*10-,11+,12+/m11/s1
InChIKeyNEOWYIIKNXVPEI-YVWKUZPWSA-N
XLogP-0.33
TPSA191.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one with MolForge

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
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(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124547473
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
[5-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81219261
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 124525352
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one?
The IUPAC name of (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one (CID 139190403) is (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one.
What is the SMILES notation for (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one?
The canonical SMILES for (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one is Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3NC(=O)OC[C@H]32)cc1.Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3NC(=O)OC[C@H]32)cc1.
What is the InChIKey of (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one?
The InChIKey is NEOWYIIKNXVPEI-YVWKUZPWSA-N. The full InChI is InChI=1S/2C13H16N2O5S/c2*1-8-2-4-9(5-3-8)21(18,19)15-6-11(16)12-10(15)7-20-13(17)14-12/h2*2-5,10-12,16H,6-7H2,1H3,(H,14,17)/t2*10-,11+,12+/m11/s1.
What are the key properties of (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one?
(4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one has a molecular weight of 624.69 g/mol, XLogP of -0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one is sourced from PubChem (CID 139190403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).