1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride

C31H34ClNO5S — CID 68514257

IUPAC1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
SMILESCOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1.Cl
InChIInChI=1S/C31H33NO5S.ClH/c1-35-27-13-17-30-24(22-27)8-16-29(23-6-14-28(15-7-23)38(2,33)34)31(30)37-26-11-9-25(10-12-26)36-21-20-32-18-4-3-5-19-32;/h6-17,22H,3-5,18-21H2,1-2H3;1H
InChIKeyWLOIALAPTDTGIL-UHFFFAOYSA-N
MW568.14 g/mol
LogP7.00
Rot. Bonds9

About 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride

1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride (PubChem CID 68514257) has the molecular formula C31H34ClNO5S and a molecular weight of 568.14 g/mol. Its IUPAC name is 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
PubChem CID68514257
Molecular FormulaC31H34ClNO5S
Molecular Weight568.14 g/mol
Exact Mass567.18
IUPAC Name1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
SMILESCOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1.Cl
InChIInChI=1S/C31H33NO5S.ClH/c1-35-27-13-17-30-24(22-27)8-16-29(23-6-14-28(15-7-23)38(2,33)34)31(30)37-26-11-9-25(10-12-26)36-21-20-32-18-4-3-5-19-32;/h6-17,22H,3-5,18-21H2,1-2H3;1H
InChIKeyWLOIALAPTDTGIL-UHFFFAOYSA-N
XLogP7.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.14
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride?
The IUPAC name of 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride (CID 68514257) is 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride is COc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(C)(=O)=O)cc3)ccc2c1.Cl.
What is the InChIKey of 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride?
The InChIKey is WLOIALAPTDTGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5S.ClH/c1-35-27-13-17-30-24(22-27)8-16-29(23-6-14-28(15-7-23)38(2,33)34)31(30)37-26-11-9-25(10-12-26)36-21-20-32-18-4-3-5-19-32;/h6-17,22H,3-5,18-21H2,1-2H3;1H.
What are the key properties of 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride?
1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride has a molecular weight of 568.14 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride is sourced from PubChem (CID 68514257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).