(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone

C24H31NO5S — CID 161347855

IUPAC(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCCCS(=O)(=O)Cc1cccc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1
InChIInChI=1S/C24H31NO5S/c1-5-11-31(27,28)16-19-7-6-8-20(13-19)30-23-15-25(14-22(23)29-4)24(26)21-12-17(2)9-10-18(21)3/h6-10,12-13,22-23H,5,11,14-16H2,1-4H3/t22-,23-/m1/s1
InChIKeyVNNUKZDZONFMPN-DHIUTWEWSA-N
MW445.58 g/mol
LogP3.55
Rot. Bonds8

About (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 161347855) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
PubChem CID161347855
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCCCS(=O)(=O)Cc1cccc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1
InChIInChI=1S/C24H31NO5S/c1-5-11-31(27,28)16-19-7-6-8-20(13-19)30-23-15-25(14-22(23)29-4)24(26)21-12-17(2)9-10-18(21)3/h6-10,12-13,22-23H,5,11,14-16H2,1-4H3/t22-,23-/m1/s1
InChIKeyVNNUKZDZONFMPN-DHIUTWEWSA-N
XLogP3.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 150768054
methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate
CID 155382980
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide
CID 150498963
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356048
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356178
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166686643
[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697746
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone (CID 161347855) is (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone is CCCS(=O)(=O)Cc1cccc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is VNNUKZDZONFMPN-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-5-11-31(27,28)16-19-7-6-8-20(13-19)30-23-15-25(14-22(23)29-4)24(26)21-12-17(2)9-10-18(21)3/h6-10,12-13,22-23H,5,11,14-16H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 445.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 161347855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).