2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine

C12H17NO3S — CID 117391561

IUPAC2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine
SMILESCOc1cc(C2CCCN2)ccc1S(C)(=O)=O
InChIInChI=1S/C12H17NO3S/c1-16-11-8-9(10-4-3-7-13-10)5-6-12(11)17(2,14)15/h5-6,8,10,13H,3-4,7H2,1-2H3
InChIKeyUITCNUAACNWCAL-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.52
Rot. Bonds3

About 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine

2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine (PubChem CID 117391561) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine
PubChem CID117391561
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine
SMILESCOc1cc(C2CCCN2)ccc1S(C)(=O)=O
InChIInChI=1S/C12H17NO3S/c1-16-11-8-9(10-4-3-7-13-10)5-6-12(11)17(2,14)15/h5-6,8,10,13H,3-4,7H2,1-2H3
InChIKeyUITCNUAACNWCAL-UHFFFAOYSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine
CID 117431655
2-methylsulfonyl-5-piperidin-2-ylphenol
CID 117391593
(2S)-2-(3,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171194815
(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine
CID 66519768
2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)piperidine
CID 117463655
2-(4-methoxy-3-propan-2-ylphenyl)pyrrolidine
CID 82158685
CID 176965942
CID 176965942
2-[4-(cyclopropylmethoxy)-3-methoxyphenyl]pyrrolidine
CID 117371452
2-(4-cyclopentyloxy-3-methoxyphenyl)piperidine
CID 117440861
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234
2-methoxy-5-piperidin-2-ylaniline
CID 117116326

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine?
The IUPAC name of 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine (CID 117391561) is 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine is COc1cc(C2CCCN2)ccc1S(C)(=O)=O.
What is the InChIKey of 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine?
The InChIKey is UITCNUAACNWCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-11-8-9(10-4-3-7-13-10)5-6-12(11)17(2,14)15/h5-6,8,10,13H,3-4,7H2,1-2H3.
What are the key properties of 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine?
2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine has a molecular weight of 255.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 117391561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).