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

C32H38N2O6S — CID 155356048

IUPAC(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C1CCCN1S(=O)(=O)Cc1cccc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)c1
InChIInChI=1S/C32H38N2O6S/c1-22-14-15-23(2)27(17-22)32(35)33-19-30(39-4)31(20-33)40-25-10-7-9-24(18-25)21-41(36,37)34-16-8-12-28(34)26-11-5-6-13-29(26)38-3/h5-7,9-11,13-15,17-18,28,30-31H,8,12,16,19-21H2,1-4H3
InChIKeyGQDVLAYCERLDQY-UHFFFAOYSA-N
MW578.73 g/mol
LogP4.90
Rot. Bonds9

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

(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 155356048) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
PubChem CID155356048
Molecular FormulaC32H38N2O6S
Molecular Weight578.73 g/mol
Exact Mass578.25
IUPAC Name(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C1CCCN1S(=O)(=O)Cc1cccc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)c1
InChIInChI=1S/C32H38N2O6S/c1-22-14-15-23(2)27(17-22)32(35)33-19-30(39-4)31(20-33)40-25-10-7-9-24(18-25)21-41(36,37)34-16-8-12-28(34)26-11-5-6-13-29(26)38-3/h5-7,9-11,13-15,17-18,28,30-31H,8,12,16,19-21H2,1-4H3
InChIKeyGQDVLAYCERLDQY-UHFFFAOYSA-N
XLogP4.90
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356178
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 150768054
(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356075
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 142424248
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate
CID 155382980
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide
CID 150498963
N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 155386516
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
(2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 166686608

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (CID 155356048) is (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is COc1ccccc1C1CCCN1S(=O)(=O)Cc1cccc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is GQDVLAYCERLDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-22-14-15-23(2)27(17-22)32(35)33-19-30(39-4)31(20-33)40-25-10-7-9-24(18-25)21-41(36,37)34-16-8-12-28(34)26-11-5-6-13-29(26)38-3/h5-7,9-11,13-15,17-18,28,30-31H,8,12,16,19-21H2,1-4H3.
What are the key properties of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 578.73 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155356048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).