1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane

C22H28ClNOS — CID 164906267

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane
SMILESCSc1ccc(OCC2CCCCN(CCc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H28ClNOS/c1-26-22-10-8-21(9-11-22)25-17-19-5-2-3-13-24(16-19)14-12-18-6-4-7-20(23)15-18/h4,6-11,15,19H,2-3,5,12-14,16-17H2,1H3
InChIKeyMIQFWSHCBQRIRE-UHFFFAOYSA-N
MW389.99 g/mol
LogP5.79
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane

1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane (PubChem CID 164906267) has the molecular formula C22H28ClNOS and a molecular weight of 389.99 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane
PubChem CID164906267
Molecular FormulaC22H28ClNOS
Molecular Weight389.99 g/mol
Exact Mass389.16
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane
SMILESCSc1ccc(OCC2CCCCN(CCc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H28ClNOS/c1-26-22-10-8-21(9-11-22)25-17-19-5-2-3-13-24(16-19)14-12-18-6-4-7-20(23)15-18/h4,6-11,15,19H,2-3,5,12-14,16-17H2,1H3
InChIKeyMIQFWSHCBQRIRE-UHFFFAOYSA-N
XLogP5.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.99
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
CID 164906185
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfonamide
CID 164906468
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
CID 164906333
[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
CID 174252430
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine
CID 164906162
(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
1-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[(4-methylsulfinylphenoxy)methyl]pyrrolidine;ethane
CID 164906461
1-[2-(3-chlorophenyl)ethyl]-3-(methoxymethyl)-4-methylpyrrolidine
CID 174251789
3-[(3-chlorophenyl)methyl]-1-(2-phenoxyethyl)pyrrolidine
CID 67647985
4-chloro-N-ethyl-2-fluoro-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 42415674

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane (CID 164906267) is 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane is CSc1ccc(OCC2CCCCN(CCc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane?
The InChIKey is MIQFWSHCBQRIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNOS/c1-26-22-10-8-21(9-11-22)25-17-19-5-2-3-13-24(16-19)14-12-18-6-4-7-20(23)15-18/h4,6-11,15,19H,2-3,5,12-14,16-17H2,1H3.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane?
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane has a molecular weight of 389.99 g/mol, XLogP of 5.79, 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]-3-[(4-methylsulfanylphenoxy)methyl]azepane is sourced from PubChem (CID 164906267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).