(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone

C13H16ClNO4S — CID 129373829

IUPAC(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C13H16ClNO4S/c1-19-12-4-3-9(14)7-11(12)13(16)15-6-5-10(8-15)20(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyCJZLYZRCFQTXPU-SNVBAGLBSA-N
MW317.79 g/mol
LogP1.61
Rot. Bonds3

About (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone (PubChem CID 129373829) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
PubChem CID129373829
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C13H16ClNO4S/c1-19-12-4-3-9(14)7-11(12)13(16)15-6-5-10(8-15)20(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyCJZLYZRCFQTXPU-SNVBAGLBSA-N
XLogP1.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584599
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
[2-(1-aminoethyl)morpholin-4-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 81484092

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone (CID 129373829) is (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The InChIKey is CJZLYZRCFQTXPU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-12-4-3-9(14)7-11(12)13(16)15-6-5-10(8-15)20(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone has a molecular weight of 317.79 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 129373829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).