(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone

C26H34N2O6S — CID 150768054

IUPAC(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(CS(=O)(=O)N2CCC[C@H]2CO)c1
InChIInChI=1S/C26H34N2O6S/c1-18-9-10-19(2)23(12-18)26(30)27-14-24(33-3)25(15-27)34-22-8-4-6-20(13-22)17-35(31,32)28-11-5-7-21(28)16-29/h4,6,8-10,12-13,21,24-25,29H,5,7,11,14-17H2,1-3H3/t21-,24+,25+/m0/s1
InChIKeyJZGMEPYHGJIRQF-FTBPSBKWSA-N
MW502.63 g/mol
LogP2.51
Rot. Bonds8

About (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 150768054) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
PubChem CID150768054
Molecular FormulaC26H34N2O6S
Molecular Weight502.63 g/mol
Exact Mass502.21
IUPAC Name(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(CS(=O)(=O)N2CCC[C@H]2CO)c1
InChIInChI=1S/C26H34N2O6S/c1-18-9-10-19(2)23(12-18)26(30)27-14-24(33-3)25(15-27)34-22-8-4-6-20(13-22)17-35(31,32)28-11-5-7-21(28)16-29/h4,6,8-10,12-13,21,24-25,29H,5,7,11,14-17H2,1-3H3/t21-,24+,25+/m0/s1
InChIKeyJZGMEPYHGJIRQF-FTBPSBKWSA-N
XLogP2.51
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone (CID 150768054) is (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(CS(=O)(=O)N2CCC[C@H]2CO)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is JZGMEPYHGJIRQF-FTBPSBKWSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-18-9-10-19(2)23(12-18)26(30)27-14-24(33-3)25(15-27)34-22-8-4-6-20(13-22)17-35(31,32)28-11-5-7-21(28)16-29/h4,6,8-10,12-13,21,24-25,29H,5,7,11,14-17H2,1-3H3/t21-,24+,25+/m0/s1.
What are the key properties of (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 502.63 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 150768054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).