1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane

C24H34ClNO2S — CID 164906461

IUPAC1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane
SMILESCC.CS(=O)c1ccc(OCC2CN(CCc3cccc(Cl)c3)C(C)(C)C2)cc1
InChIInChI=1S/C22H28ClNO2S.C2H6/c1-22(2)14-18(16-26-20-7-9-21(10-8-20)27(3)25)15-24(22)12-11-17-5-4-6-19(23)13-17;1-2/h4-10,13,18H,11-12,14-16H2,1-3H3;1-2H3
InChIKeyJGFUULIUHIDVPW-UHFFFAOYSA-N
MW436.06 g/mol
LogP5.83
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane

1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane (PubChem CID 164906461) has the molecular formula C24H34ClNO2S and a molecular weight of 436.06 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane
PubChem CID164906461
Molecular FormulaC24H34ClNO2S
Molecular Weight436.06 g/mol
Exact Mass435.20
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane
SMILESCC.CS(=O)c1ccc(OCC2CN(CCc3cccc(Cl)c3)C(C)(C)C2)cc1
InChIInChI=1S/C22H28ClNO2S.C2H6/c1-22(2)14-18(16-26-20-7-9-21(10-8-20)27(3)25)15-24(22)12-11-17-5-4-6-19(23)13-17;1-2/h4-10,13,18H,11-12,14-16H2,1-3H3;1-2H3
InChIKeyJGFUULIUHIDVPW-UHFFFAOYSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.06
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
CID 164906333
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
CID 164906185
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine
CID 164906162
1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine
CID 175502192
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane
CID 164906267
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfonamide
CID 164906468
[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
CID 174252430
4-(aminomethyl)-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 71683623
2-[5,5-dimethyl-1-(2-phenylethyl)pyrrolidin-3-yl]ethanol
CID 117018523
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane (CID 164906461) is 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane is CC.CS(=O)c1ccc(OCC2CN(CCc3cccc(Cl)c3)C(C)(C)C2)cc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane?
The InChIKey is JGFUULIUHIDVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2S.C2H6/c1-22(2)14-18(16-26-20-7-9-21(10-8-20)27(3)25)15-24(22)12-11-17-5-4-6-19(23)13-17;1-2/h4-10,13,18H,11-12,14-16H2,1-3H3;1-2H3.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane?
1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane has a molecular weight of 436.06 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane is sourced from PubChem (CID 164906461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).