(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine

C22H29NO3S — CID 24897681

IUPAC(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
SMILESCOCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C22H29NO3S/c1-18-4-3-14-23(18)15-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(24,25)17-16-26-2/h5-12,18H,3-4,13-17H2,1-2H3/t18-/m0/s1
InChIKeyPTAZTAQXCREXPY-SFHVURJKSA-N
MW387.55 g/mol
LogP3.80
Rot. Bonds8

About (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine

(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine (PubChem CID 24897681) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
PubChem CID24897681
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
SMILESCOCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C22H29NO3S/c1-18-4-3-14-23(18)15-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(24,25)17-16-26-2/h5-12,18H,3-4,13-17H2,1-2H3/t18-/m0/s1
InChIKeyPTAZTAQXCREXPY-SFHVURJKSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 68595832
N-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonylpropanamide
CID 67218492
N-methyl-3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropanamide
CID 24897478
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 71130376
1-[2-[4-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 56664483
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971
methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
CID 71130531
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24897480
4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 56674421
N-benzyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886136

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The IUPAC name of (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine (CID 24897681) is (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine.
What is the SMILES notation for (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The canonical SMILES for (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine is COCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@@H]3C)cc2)cc1.
What is the InChIKey of (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The InChIKey is PTAZTAQXCREXPY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-18-4-3-14-23(18)15-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(24,25)17-16-26-2/h5-12,18H,3-4,13-17H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine has a molecular weight of 387.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine is sourced from PubChem (CID 24897681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).