1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone

C19H20ClNO4S — CID 94627600

IUPAC1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)N2CCC[C@@H]2c2ccccc2Cl)c1
InChIInChI=1S/C19H20ClNO4S/c1-26(23,24)15-7-4-6-14(12-15)25-13-19(22)21-11-5-10-18(21)16-8-2-3-9-17(16)20/h2-4,6-9,12,18H,5,10-11,13H2,1H3/t18-/m1/s1
InChIKeyABTJFOOHIWMYJR-GOSISDBHSA-N
MW393.89 g/mol
LogP3.49
Rot. Bonds5

About 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone

1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone (PubChem CID 94627600) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
PubChem CID94627600
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)N2CCC[C@@H]2c2ccccc2Cl)c1
InChIInChI=1S/C19H20ClNO4S/c1-26(23,24)15-7-4-6-14(12-15)25-13-19(22)21-11-5-10-18(21)16-8-2-3-9-17(16)20/h2-4,6-9,12,18H,5,10-11,13H2,1H3/t18-/m1/s1
InChIKeyABTJFOOHIWMYJR-GOSISDBHSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 95591231
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopentylamino)ethanone
CID 60947722
1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 56799528
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94140358
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114
2-(3-chlorophenoxy)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 35604202
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120739679

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone (CID 94627600) is 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone is CS(=O)(=O)c1cccc(OCC(=O)N2CCC[C@@H]2c2ccccc2Cl)c1.
What is the InChIKey of 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The InChIKey is ABTJFOOHIWMYJR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-26(23,24)15-7-4-6-14(12-15)25-13-19(22)21-11-5-10-18(21)16-8-2-3-9-17(16)20/h2-4,6-9,12,18H,5,10-11,13H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone has a molecular weight of 393.89 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone is sourced from PubChem (CID 94627600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).