(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C18H24N4O4S — CID 125256334

IUPAC(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3OCCN(Cc4cnn(C)c4)[C@H]3C2)cc1
InChIInChI=1S/C18H24N4O4S/c1-20-10-14(9-19-20)11-21-7-8-26-18-13-22(12-17(18)21)27(23,24)16-5-3-15(25-2)4-6-16/h3-6,9-10,17-18H,7-8,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyUUZCVNGOPWQCBN-ROUUACIJSA-N
MW392.48 g/mol
LogP0.70
Rot. Bonds5

About (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 125256334) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID125256334
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3OCCN(Cc4cnn(C)c4)[C@H]3C2)cc1
InChIInChI=1S/C18H24N4O4S/c1-20-10-14(9-19-20)11-21-7-8-26-18-13-22(12-17(18)21)27(23,24)16-5-3-15(25-2)4-6-16/h3-6,9-10,17-18H,7-8,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyUUZCVNGOPWQCBN-ROUUACIJSA-N
XLogP0.70
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

(4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124801212
5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647231
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
2-benzyl-4-(4-methoxyphenyl)sulfonylmorpholine
CID 110643940
4-methoxy-N-[[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 25304086
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 55806170
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
[(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 97403448
[(4aS,7S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 98819855
4-(4-ethylphenyl)sulfonyl-2-(4-methoxyphenyl)morpholine
CID 110327245
(2S)-2-[6-(4-methoxyphenyl)-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 124975171
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 125256334) is (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is COc1ccc(S(=O)(=O)N2C[C@@H]3OCCN(Cc4cnn(C)c4)[C@H]3C2)cc1.
What is the InChIKey of (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is UUZCVNGOPWQCBN-ROUUACIJSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-20-10-14(9-19-20)11-21-7-8-26-18-13-22(12-17(18)21)27(23,24)16-5-3-15(25-2)4-6-16/h3-6,9-10,17-18H,7-8,11-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 392.48 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 125256334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).