3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one

C15H21NO4S — CID 71805517

IUPAC3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-20-13-6-3-12(4-7-13)5-8-15(17)16-10-9-14(11-16)21(2,18)19/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyKHTWVYOZQVSUJB-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.27
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one

3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one (PubChem CID 71805517) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
PubChem CID71805517
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-20-13-6-3-12(4-7-13)5-8-15(17)16-10-9-14(11-16)21(2,18)19/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyKHTWVYOZQVSUJB-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 71805673
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586896
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114510009
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 115966191
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one (CID 71805517) is 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one is COc1ccc(CCC(=O)N2CCC(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one?
The InChIKey is KHTWVYOZQVSUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-20-13-6-3-12(4-7-13)5-8-15(17)16-10-9-14(11-16)21(2,18)19/h3-4,6-7,14H,5,8-11H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one?
3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one has a molecular weight of 311.40 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 71805517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).