(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

C19H23NO4S — CID 40820260

IUPAC(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H23NO4S/c1-23-16-10-11-19(24-2)17(13-16)18-9-6-12-20(18)25(21,22)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m1/s1
InChIKeyXMLFLZDANXRNHG-GOSISDBHSA-N
MW361.46 g/mol
LogP3.37
Rot. Bonds6

About (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (PubChem CID 40820260) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
PubChem CID40820260
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H23NO4S/c1-23-16-10-11-19(24-2)17(13-16)18-9-6-12-20(18)25(21,22)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m1/s1
InChIKeyXMLFLZDANXRNHG-GOSISDBHSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 9190253
1-(2-bromophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17488650
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
CID 46688857
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17491177
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 96999906
(2R)-1-[(4-fluorophenyl)methylsulfonyl]-2-(4-methoxyphenyl)pyrrolidine
CID 32676827
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The IUPAC name of (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (CID 40820260) is (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.
What is the SMILES notation for (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The canonical SMILES for (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is COc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The InChIKey is XMLFLZDANXRNHG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-23-16-10-11-19(24-2)17(13-16)18-9-6-12-20(18)25(21,22)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine has a molecular weight of 361.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is sourced from PubChem (CID 40820260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).