5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride

C31H30Cl2N2O4S — CID 68521290

About 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride

5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride (PubChem CID 68521290) has the molecular formula C31H30Cl2N2O4S and a molecular weight of 597.56 g/mol. Its IUPAC name is 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride
• PubChem CID: 68521290
• Molecular Formula: C31H30Cl2N2O4S
• Molecular Weight: 597.56 g/mol
• Exact Mass: 596.13
• IUPAC Name: 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(NCCN3C=CC=CC=C3)cc2)cc1.Cl.Cl
• InChI: InChI=1S/C31H28N2O4S.2ClH/c1-38(35,36)28-14-6-23(7-15-28)29-16-8-24-22-26(34)11-17-30(24)31(29)37-27-12-9-25(10-13-27)32-18-21-33-19-4-2-3-5-20-33;;/h2-17,19-20,22,32,34H,18,21H2,1H3;2*1H
• InChIKey: BKOGOCMDCZHCKW-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride?

The IUPAC name of 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride (CID 68521290) is 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride.

What is the SMILES notation for 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride?

The canonical SMILES for 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride is CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(NCCN3C=CC=CC=C3)cc2)cc1.Cl.Cl.

What is the InChIKey of 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride?

The InChIKey is BKOGOCMDCZHCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S.2ClH/c1-38(35,36)28-14-6-23(7-15-28)29-16-8-24-22-26(34)11-17-30(24)31(29)37-27-12-9-25(10-13-27)32-18-21-33-19-4-2-3-5-20-33;;/h2-17,19-20,22,32,34H,18,21H2,1H3;2*1H.

What are the key properties of 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride?

5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride has a molecular weight of 597.56 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride is sourced from PubChem (CID 68521290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).