4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine

C26H36N2O3S — CID 71130376

IUPAC4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
SMILESCOCC1CCN(S(=O)(=O)c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CC1
InChIInChI=1S/C26H36N2O3S/c1-21-4-3-16-27(21)17-13-22-5-7-24(8-6-22)25-9-11-26(12-10-25)32(29,30)28-18-14-23(15-19-28)20-31-2/h5-12,21,23H,3-4,13-20H2,1-2H3/t21-/m1/s1
InChIKeyNKLYAXCOQOLLCQ-OAQYLSRUSA-N
MW456.65 g/mol
LogP4.43
Rot. Bonds8

About 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine

4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine (PubChem CID 71130376) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
PubChem CID71130376
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
SMILESCOCC1CCN(S(=O)(=O)c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CC1
InChIInChI=1S/C26H36N2O3S/c1-21-4-3-16-27(21)17-13-22-5-7-24(8-6-22)25-9-11-26(12-10-25)32(29,30)28-18-14-23(15-19-28)20-31-2/h5-12,21,23H,3-4,13-20H2,1-2H3/t21-/m1/s1
InChIKeyNKLYAXCOQOLLCQ-OAQYLSRUSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
1-[2-[4-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 56664483
4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 56674421
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 68595832
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
N-benzyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886136
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine?
The IUPAC name of 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine (CID 71130376) is 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine?
The canonical SMILES for 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine is COCC1CCN(S(=O)(=O)c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CC1.
What is the InChIKey of 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine?
The InChIKey is NKLYAXCOQOLLCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-21-4-3-16-27(21)17-13-22-5-7-24(8-6-22)25-9-11-26(12-10-25)32(29,30)28-18-14-23(15-19-28)20-31-2/h5-12,21,23H,3-4,13-20H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine?
4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine has a molecular weight of 456.65 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine is sourced from PubChem (CID 71130376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).