(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

C17H25N3O5S — CID 133128861

IUPAC(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
SMILESCOc1ccc(CCCN2C(=O)O[C@H]3CN(S(=O)(=O)N(C)C)C[C@H]32)cc1
InChIInChI=1S/C17H25N3O5S/c1-18(2)26(22,23)19-11-15-16(12-19)25-17(21)20(15)10-4-5-13-6-8-14(24-3)9-7-13/h6-9,15-16H,4-5,10-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyPZOVMQSNAKVWBL-CVEARBPZSA-N
MW383.47 g/mol
LogP0.94
Rot. Bonds7

About (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

(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 (PubChem CID 133128861) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133128861
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name(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
SMILESCOc1ccc(CCCN2C(=O)O[C@H]3CN(S(=O)(=O)N(C)C)C[C@H]32)cc1
InChIInChI=1S/C17H25N3O5S/c1-18(2)26(22,23)19-11-15-16(12-19)25-17(21)20(15)10-4-5-13-6-8-14(24-3)9-7-13/h6-9,15-16H,4-5,10-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyPZOVMQSNAKVWBL-CVEARBPZSA-N
XLogP0.94
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42244433
(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28922406
(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxypyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133116211
(3aS,6aR)-5-(cyclobutanecarbonyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56754151
(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133133269
(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
(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
(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
(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133109859
(4R)-4-(dimethylsulfamoylamino)-1-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine
CID 42362146
(3S)-4-[3-(4-methoxyphenyl)propyl]-1,3-dimethylpiperazine-2,5-dione
CID 142166984

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCCN2C(=O)O[C@H]3CN(S(=O)(=O)N(C)C)C[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is PZOVMQSNAKVWBL-CVEARBPZSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-18(2)26(22,23)19-11-15-16(12-19)25-17(21)20(15)10-4-5-13-6-8-14(24-3)9-7-13/h6-9,15-16H,4-5,10-12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.47 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133128861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).