(2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine

C23H31N3O4S — CID 126417237

IUPAC(2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCOc1ccc(-c2cc(C)nc([C@@H]3CCCN3S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1
InChIInChI=1S/C23H31N3O4S/c1-16-12-20(19-7-9-21(29-4)10-8-19)13-22(24-16)23-6-5-11-26(23)31(27,28)25-14-17(2)30-18(3)15-25/h7-10,12-13,17-18,23H,5-6,11,14-15H2,1-4H3/t17-,18-,23-/m0/s1
InChIKeyBYYXRRUYAUCPII-BSRJHKFKSA-N
MW445.59 g/mol
LogP3.56
Rot. Bonds5

About (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine

(2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 126417237) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
PubChem CID126417237
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCOc1ccc(-c2cc(C)nc([C@@H]3CCCN3S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1
InChIInChI=1S/C23H31N3O4S/c1-16-12-20(19-7-9-21(29-4)10-8-19)13-22(24-16)23-6-5-11-26(23)31(27,28)25-14-17(2)30-18(3)15-25/h7-10,12-13,17-18,23H,5-6,11,14-15H2,1-4H3/t17-,18-,23-/m0/s1
InChIKeyBYYXRRUYAUCPII-BSRJHKFKSA-N
XLogP3.56
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 129376938
4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 51331124
2,6-dimethyl-4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylmorpholine
CID 51330890
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 46511252
(2-amino-6-methylpyrimidin-4-yl)-[3-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 110091898
isoquinolin-1-yl-[3-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 110091884
[(3S)-3-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 124965658
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
N-[4-[(3R)-3-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]phenyl]acetamide
CID 124940388
(2,5-dimethoxyphenyl)-[(3R)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 125019122
tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate
CID 95789114
5-methyl-3-[(2R)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 51584464

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine (CID 126417237) is (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine is COc1ccc(-c2cc(C)nc([C@@H]3CCCN3S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1.
What is the InChIKey of (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is BYYXRRUYAUCPII-BSRJHKFKSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-16-12-20(19-7-9-21(29-4)10-8-19)13-22(24-16)23-6-5-11-26(23)31(27,28)25-14-17(2)30-18(3)15-25/h7-10,12-13,17-18,23H,5-6,11,14-15H2,1-4H3/t17-,18-,23-/m0/s1.
What are the key properties of (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine?
(2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 445.59 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[(2S)-2-[4-(4-methoxyphenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 126417237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).