5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C18H18N2O4S — CID 71448083

IUPAC5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)c1
InChIInChI=1S/C18H18N2O4S/c1-23-14-8-5-9-15(10-14)25(21,22)20-11-16-17(12-20)24-19-18(16)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3
InChIKeyJITLAPCUTSRKRQ-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.12
Rot. Bonds4

About 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71448083) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71448083
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)c1
InChIInChI=1S/C18H18N2O4S/c1-23-14-8-5-9-15(10-14)25(21,22)20-11-16-17(12-20)24-19-18(16)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3
InChIKeyJITLAPCUTSRKRQ-UHFFFAOYSA-N
XLogP2.12
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 121181617
3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71448622
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477
3-[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 129417378
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194
(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803986
4,8-bis[(3-methoxyphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane
CID 59565045
ethane;1-(3-methoxyphenyl)sulfonylpiperidin-4-one
CID 143985284
(3R,4S)-1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-methyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93154582
4-methoxy-1-(3-methoxyphenyl)sulfonyl-4-phenylpiperidine
CID 163316787
9-(3-methoxyphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90510515

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71448083) is 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is COc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is JITLAPCUTSRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-23-14-8-5-9-15(10-14)25(21,22)20-11-16-17(12-20)24-19-18(16)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 358.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71448083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).