2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone

C20H23NO4S — CID 159955722

IUPAC2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone
SMILESCc1cccc(S(=O)C2CCN(C(=O)COc3ccc(CO)cc3)C2)c1
InChIInChI=1S/C20H23NO4S/c1-15-3-2-4-18(11-15)26(24)19-9-10-21(12-19)20(23)14-25-17-7-5-16(13-22)6-8-17/h2-8,11,19,22H,9-10,12-14H2,1H3
InChIKeyOCRNMFZFKVBSIZ-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.27
Rot. Bonds6

About 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone

2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone (PubChem CID 159955722) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone
PubChem CID159955722
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone
SMILESCc1cccc(S(=O)C2CCN(C(=O)COc3ccc(CO)cc3)C2)c1
InChIInChI=1S/C20H23NO4S/c1-15-3-2-4-18(11-15)26(24)19-9-10-21(12-19)20(23)14-25-17-7-5-16(13-22)6-8-17/h2-8,11,19,22H,9-10,12-14H2,1H3
InChIKeyOCRNMFZFKVBSIZ-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
CID 155163660
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
CID 145415414
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 159728482
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
2-[4-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530186
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
CID 145415545
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone (CID 159955722) is 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone is Cc1cccc(S(=O)C2CCN(C(=O)COc3ccc(CO)cc3)C2)c1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone?
The InChIKey is OCRNMFZFKVBSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-3-2-4-18(11-15)26(24)19-9-10-21(12-19)20(23)14-25-17-7-5-16(13-22)6-8-17/h2-8,11,19,22H,9-10,12-14H2,1H3.
What are the key properties of 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone?
2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone has a molecular weight of 373.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159955722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).