[3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone

C19H21NO4S — CID 123536465

IUPAC[3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)N2CCCC2)c1
InChIInChI=1S/C19H21NO4S/c1-14-11-15(19(21)20-9-3-4-10-20)13-17(12-14)24-16-5-7-18(8-6-16)25(2,22)23/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyGSNGDAAOJGLTOA-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.43
Rot. Bonds4

About [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone

[3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 123536465) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID123536465
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)N2CCCC2)c1
InChIInChI=1S/C19H21NO4S/c1-14-11-15(19(21)20-9-3-4-10-20)13-17(12-14)24-16-5-7-18(8-6-16)25(2,22)23/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyGSNGDAAOJGLTOA-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethylphenyl)-pyrrolidin-1-ylmethanone;ethane;methoxymethane
CID 142986703
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
1-[4-[4-[4-[4-[4-[4-(3,5-dimethylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]-3,5-dimethylbenzene
CID 118474119
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
5-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 63850017
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone (CID 123536465) is [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone is Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)N2CCCC2)c1.
What is the InChIKey of [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GSNGDAAOJGLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-11-15(19(21)20-9-3-4-10-20)13-17(12-14)24-16-5-7-18(8-6-16)25(2,22)23/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone?
[3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 359.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123536465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).