(3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol

C21H26ClNO4S — CID 164906113

IUPAC(3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol
SMILESC[C@@]1(O)CN(CCc2cccc(Cl)c2)C[C@@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26ClNO4S/c1-21(24)15-23(11-10-16-4-3-5-18(22)12-16)13-17(21)14-27-19-6-8-20(9-7-19)28(2,25)26/h3-9,12,17,24H,10-11,13-15H2,1-2H3/t17-,21-/m1/s1
InChIKeyLSDAGYCMGASVIM-DYESRHJHSA-N
MW423.96 g/mol
LogP3.05
Rot. Bonds7

About (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol

(3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol (PubChem CID 164906113) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol
PubChem CID164906113
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name(3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol
SMILESC[C@@]1(O)CN(CCc2cccc(Cl)c2)C[C@@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H26ClNO4S/c1-21(24)15-23(11-10-16-4-3-5-18(22)12-16)13-17(21)14-27-19-6-8-20(9-7-19)28(2,25)26/h3-9,12,17,24H,10-11,13-15H2,1-2H3/t17-,21-/m1/s1
InChIKeyLSDAGYCMGASVIM-DYESRHJHSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol (CID 164906113) is (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol is C[C@@]1(O)CN(CCc2cccc(Cl)c2)C[C@@H]1COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol?
The InChIKey is LSDAGYCMGASVIM-DYESRHJHSA-N. The full InChI is InChI=1S/C21H26ClNO4S/c1-21(24)15-23(11-10-16-4-3-5-18(22)12-16)13-17(21)14-27-19-6-8-20(9-7-19)28(2,25)26/h3-9,12,17,24H,10-11,13-15H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol?
(3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol has a molecular weight of 423.96 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(3-chlorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 164906113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).