(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine

C18H28N2O5S — CID 129376938

IUPAC(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCOc1ccc([C@@H]2CCCN2S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC
InChIInChI=1S/C18H28N2O5S/c1-13-11-19(12-14(2)25-13)26(21,22)20-9-5-6-16(20)15-7-8-17(23-3)18(10-15)24-4/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3/t13-,14-,16+/m1/s1
InChIKeyNUGNJEICYROTNW-FMKPAKJESA-N
MW384.50 g/mol
LogP2.19
Rot. Bonds5

About (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine

(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 129376938) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
PubChem CID129376938
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCOc1ccc([C@@H]2CCCN2S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC
InChIInChI=1S/C18H28N2O5S/c1-13-11-19(12-14(2)25-13)26(21,22)20-9-5-6-16(20)15-7-8-17(23-3)18(10-15)24-4/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3/t13-,14-,16+/m1/s1
InChIKeyNUGNJEICYROTNW-FMKPAKJESA-N
XLogP2.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 46511252
4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 51331124
(2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 126417237
2,6-dimethyl-4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylmorpholine
CID 51330890
3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 25472243
1-(3-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 18146774
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
2-(3,4-dimethoxyphenyl)-1-(4-propylphenyl)sulfonylpyrrolidine
CID 18146777
(3S)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
CID 98752346
(3S)-1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
CID 95131826
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
CID 46688857
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine (CID 129376938) is (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine is COc1ccc([C@@H]2CCCN2S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC.
What is the InChIKey of (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is NUGNJEICYROTNW-FMKPAKJESA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-13-11-19(12-14(2)25-13)26(21,22)20-9-5-6-16(20)15-7-8-17(23-3)18(10-15)24-4/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3/t13-,14-,16+/m1/s1.
What are the key properties of (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine?
(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 384.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 129376938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).