(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

C15H20FN3O4S — CID 133111506

IUPAC(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2OC(=O)N(CCc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C15H20FN3O4S/c1-17(2)24(21,22)18-9-13-14(10-18)23-15(20)19(13)8-7-11-3-5-12(16)6-4-11/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyXXWBVKMWOQZLHO-KGLIPLIRSA-N
MW357.41 g/mol
LogP0.68
Rot. Bonds5

About (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide (PubChem CID 133111506) has the molecular formula C15H20FN3O4S and a molecular weight of 357.41 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide.

Molecular Properties

Compound Name(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
PubChem CID133111506
Molecular FormulaC15H20FN3O4S
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2OC(=O)N(CCc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C15H20FN3O4S/c1-17(2)24(21,22)18-9-13-14(10-18)23-15(20)19(13)8-7-11-3-5-12(16)6-4-11/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyXXWBVKMWOQZLHO-KGLIPLIRSA-N
XLogP0.68
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
CID 133128861
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133134023
(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42528161
3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 74503588
(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[2-(hydroxymethyl)-4-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25281145
(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 26393699
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133119865
(3aS,6aR)-5-(cyclobutanecarbonyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56754151
N-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylmorpholine-4-sulfonamide
CID 97274416
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25287164
5-[(dimethylsulfamoylamino)methyl]-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine
CID 16922442
(3aR,6aS)-5-[(1-ethylimidazol-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133124540

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide?
The IUPAC name of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide (CID 133111506) is (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide.
What is the SMILES notation for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide?
The canonical SMILES for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide is CN(C)S(=O)(=O)N1C[C@@H]2OC(=O)N(CCc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide?
The InChIKey is XXWBVKMWOQZLHO-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20FN3O4S/c1-17(2)24(21,22)18-9-13-14(10-18)23-15(20)19(13)8-7-11-3-5-12(16)6-4-11/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide?
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide has a molecular weight of 357.41 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide is sourced from PubChem (CID 133111506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).