4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline

C34H41NO2S — CID 11226302

About 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline

4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline (PubChem CID 11226302) has the molecular formula C34H41NO2S and a molecular weight of 527.77 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline
• PubChem CID: 11226302
• Molecular Formula: C34H41NO2S
• Molecular Weight: 527.77 g/mol
• Exact Mass: 527.29
• IUPAC Name: 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline
• SMILES: COc1ccc(N[C@@H](C)c2ccc3ccccc3c2[S@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
• InChI: InChI=1S/C34H41NO2S/c1-21(2)26-19-31(22(3)4)34(32(20-26)23(5)6)38(36)33-29(18-13-25-11-9-10-12-30(25)33)24(7)35-27-14-16-28(37-8)17-15-27/h9-24,35H,1-8H3/t24-,38-/m0/s1
• InChIKey: ZYUZPOXJFTZKOB-OZVCKUFTSA-N
• XLogP: 9.56
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.77
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline?

The IUPAC name of 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline (CID 11226302) is 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline.

What is the SMILES notation for 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline?

The canonical SMILES for 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline is COc1ccc(N[C@@H](C)c2ccc3ccccc3c2[S@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1.

What is the InChIKey of 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline?

The InChIKey is ZYUZPOXJFTZKOB-OZVCKUFTSA-N. The full InChI is InChI=1S/C34H41NO2S/c1-21(2)26-19-31(22(3)4)34(32(20-26)23(5)6)38(36)33-29(18-13-25-11-9-10-12-30(25)33)24(7)35-27-14-16-28(37-8)17-15-27/h9-24,35H,1-8H3/t24-,38-/m0/s1.

What are the key properties of 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline?

4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline has a molecular weight of 527.77 g/mol, XLogP of 9.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline is sourced from PubChem (CID 11226302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).