1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine

C21H27ClN2O4S — CID 164906298

IUPAC1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESCOc1ccc(Cl)cc1CCN1CCNC(COc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C21H27ClN2O4S/c1-27-21-8-3-17(22)13-16(21)9-11-24-12-10-23-18(14-24)15-28-19-4-6-20(7-5-19)29(2,25)26/h3-8,13,18,23H,9-12,14-15H2,1-2H3
InChIKeyMYULVIRYEBLPMO-UHFFFAOYSA-N
MW438.98 g/mol
LogP2.65
Rot. Bonds8

About 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine

1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine (PubChem CID 164906298) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
PubChem CID164906298
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
SMILESCOc1ccc(Cl)cc1CCN1CCNC(COc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C21H27ClN2O4S/c1-27-21-8-3-17(22)13-16(21)9-11-24-12-10-23-18(14-24)15-28-19-4-6-20(7-5-19)29(2,25)26/h3-8,13,18,23H,9-12,14-15H2,1-2H3
InChIKeyMYULVIRYEBLPMO-UHFFFAOYSA-N
XLogP2.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate
CID 169274965
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
CID 164906304
(3S)-1-[2-(5-chloro-2-ethylphenyl)ethyl]-3-methylpiperazine
CID 135168661
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone
CID 172620293
3-[2-(2,5-dimethoxyphenyl)ethyl]-1-(3-phenylpropyl)piperazine;dihydrochloride
CID 67634191
(3R)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpiperazine
CID 96925924
1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine
CID 172620509
4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
CID 114847043
1-[2-(4-chlorophenyl)sulfonylethyl]-3-methylpiperazine
CID 65447506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The IUPAC name of 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine (CID 164906298) is 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine.
What is the SMILES notation for 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The canonical SMILES for 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine is COc1ccc(Cl)cc1CCN1CCNC(COc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
The InChIKey is MYULVIRYEBLPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-27-21-8-3-17(22)13-16(21)9-11-24-12-10-23-18(14-24)15-28-19-4-6-20(7-5-19)29(2,25)26/h3-8,13,18,23H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine?
1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine has a molecular weight of 438.98 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine is sourced from PubChem (CID 164906298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).