3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol

C22H29NO3S — CID 24896791

IUPAC3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CCCO)cc2)cc1
InChIInChI=1S/C22H29NO3S/c1-18-4-2-14-23(18)15-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(25,26)17-3-16-24/h5-12,18,24H,2-4,13-17H2,1H3/t18-/m1/s1
InChIKeyLMAMIMLDCZOAJZ-GOSISDBHSA-N
MW387.55 g/mol
LogP3.54
Rot. Bonds8

About 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol

3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol (PubChem CID 24896791) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol
PubChem CID24896791
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CCCO)cc2)cc1
InChIInChI=1S/C22H29NO3S/c1-18-4-2-14-23(18)15-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(25,26)17-3-16-24/h5-12,18,24H,2-4,13-17H2,1H3/t18-/m1/s1
InChIKeyLMAMIMLDCZOAJZ-GOSISDBHSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-1-(2-(4'-(3-methoxypropylsulfonyl)biphenyl-4-yl)ethyl)-2-methylpyrrolidine
CID 24900259
(R)-1-[2-(4'-Cyclopentanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24897021
(R)-2-Methyl-1-{2-[4'-(tetrahydro-pyran-4-ylmethanesulfonyl)-biphenyl-4-yl]-ethyl}-pyrrolidine
CID 24897476
(2R)-2-methyl-1-[2-[4-[4-(oxan-2-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine
CID 24897683
(R)-1-[2-(4'-Ethanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24900017
(R)-2-Methyl-1-{2-[4'-(propane-1-sulfonyl)-biphenyl-4-yl]-ethyl}-pyrrolidine
CID 24900020
(R)-2-Methyl-1-[2-(4'-phenylmethanesulfonyl-biphenyl-4-yl)-ethyl]-pyrrolidine
CID 24900258
(R)-1-{2-[4'-(2-Ethoxy-ethanesulfonyl)-biphenyl-4-yl]-ethyl}-2-methyl-pyrrolidine
CID 24900263
N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24887831
(R)-2-Methyl-1-{2-[4'-(tetrahydro-pyran-4-sulfonyl)-biphenyl-4-yl]-ethyl)-pyrrolidine
CID 24897022
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
(R)-1-(2-(4'-(Methoxymethylsulfonyl)biphenyl-4-yl)ethyl)-2-methylpyrrolidine
CID 24897684

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol (CID 24896791) is 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol is C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CCCO)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol?
The InChIKey is LMAMIMLDCZOAJZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-18-4-2-14-23(18)15-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(25,26)17-3-16-24/h5-12,18,24H,2-4,13-17H2,1H3/t18-/m1/s1.
What are the key properties of 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol?
3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol has a molecular weight of 387.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropan-1-ol is sourced from PubChem (CID 24896791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).