(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

C19H20ClNO4S — CID 78779298

IUPAC(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C19H20ClNO4S/c1-25-14-7-5-13(6-8-14)18-4-3-11-21(18)19(22)16-12-15(26(2,23)24)9-10-17(16)20/h5-10,12,18H,3-4,11H2,1-2H3
InChIKeyYWBJDPZRGCXYAU-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.73
Rot. Bonds4

About (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 78779298) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID78779298
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C19H20ClNO4S/c1-25-14-7-5-13(6-8-14)18-4-3-11-21(18)19(22)16-12-15(26(2,23)24)9-10-17(16)20/h5-10,12,18H,3-4,11H2,1-2H3
InChIKeyYWBJDPZRGCXYAU-UHFFFAOYSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766798
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
4-chloro-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 55441059
[2-(4-chlorophenyl)azetidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 126812922
(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 32985933
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46421177
3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 26666637
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 25499909

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 78779298) is (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(C2CCCN2C(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1.
What is the InChIKey of (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is YWBJDPZRGCXYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-25-14-7-5-13(6-8-14)18-4-3-11-21(18)19(22)16-12-15(26(2,23)24)9-10-17(16)20/h5-10,12,18H,3-4,11H2,1-2H3.
What are the key properties of (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 393.89 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 78779298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).