N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine

C33H31NO5S — CID 170775294

IUPACN-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine
SMILESCNCCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(OCc4ccccc4)ccc23)cc1
InChIInChI=1S/C33H31NO5S/c1-34-20-21-37-27-11-13-28(14-12-27)39-33-31(25-8-16-30(17-9-25)40(2,35)36)18-10-26-22-29(15-19-32(26)33)38-23-24-6-4-3-5-7-24/h3-19,22,34H,20-21,23H2,1-2H3
InChIKeyNGJRJRNAGCWKIM-UHFFFAOYSA-N
MW553.68 g/mol
LogP6.88
Rot. Bonds11

About N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine

N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine (PubChem CID 170775294) has the molecular formula C33H31NO5S and a molecular weight of 553.68 g/mol. Its IUPAC name is N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine
PubChem CID170775294
Molecular FormulaC33H31NO5S
Molecular Weight553.68 g/mol
Exact Mass553.19
IUPAC NameN-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine
SMILESCNCCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(OCc4ccccc4)ccc23)cc1
InChIInChI=1S/C33H31NO5S/c1-34-20-21-37-27-11-13-28(14-12-27)39-33-31(25-8-16-30(17-9-25)40(2,35)36)18-10-26-22-29(15-19-32(26)33)38-23-24-6-4-3-5-7-24/h3-19,22,34H,20-21,23H2,1-2H3
InChIKeyNGJRJRNAGCWKIM-UHFFFAOYSA-N
XLogP6.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenol
CID 170775302
2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid
CID 174218055
ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate
CID 170775309
tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
CID 170775307
2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione
CID 171446670
1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
CID 68514257
[6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl] N-methylcarbamate
CID 59751421
5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol
CID 122631776
[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate
CID 171446907
3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid
CID 175472722
butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 68516743
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 171446715

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine?
The IUPAC name of N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine (CID 170775294) is N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine.
What is the SMILES notation for N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine?
The canonical SMILES for N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine is CNCCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(OCc4ccccc4)ccc23)cc1.
What is the InChIKey of N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine?
The InChIKey is NGJRJRNAGCWKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5S/c1-34-20-21-37-27-11-13-28(14-12-27)39-33-31(25-8-16-30(17-9-25)40(2,35)36)18-10-26-22-29(15-19-32(26)33)38-23-24-6-4-3-5-7-24/h3-19,22,34H,20-21,23H2,1-2H3.
What are the key properties of N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine?
N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine has a molecular weight of 553.68 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine is sourced from PubChem (CID 170775294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).