(2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol

C34H38N2O7S2 — CID 139485709

About (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol

(2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (PubChem CID 139485709) has the molecular formula C34H38N2O7S2 and a molecular weight of 650.82 g/mol. Its IUPAC name is (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• PubChem CID: 139485709
• Molecular Formula: C34H38N2O7S2
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.21
• IUPAC Name: (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• SMILES: O=S(=O)(Cc1ccccc1)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C34H38N2O7S2/c37-30(24-42-31-11-6-12-32(20-31)44(38,39)25-26-7-2-1-3-8-26)22-35-29-21-34(43-23-29)15-17-36(18-16-34)45(40,41)33-14-13-27-9-4-5-10-28(27)19-33/h1-14,19-20,29-30,35,37H,15-18,21-25H2/t29?,30-/m0/s1
• InChIKey: KTLAADLGJRSSSN-ZSXSBBPPSA-N
• XLogP: 4.16
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol?

The IUPAC name of (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (CID 139485709) is (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol.

What is the SMILES notation for (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol?

The canonical SMILES for (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is O=S(=O)(Cc1ccccc1)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1.

What is the InChIKey of (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol?

The InChIKey is KTLAADLGJRSSSN-ZSXSBBPPSA-N. The full InChI is InChI=1S/C34H38N2O7S2/c37-30(24-42-31-11-6-12-32(20-31)44(38,39)25-26-7-2-1-3-8-26)22-35-29-21-34(43-23-29)15-17-36(18-16-34)45(40,41)33-14-13-27-9-4-5-10-28(27)19-33/h1-14,19-20,29-30,35,37H,15-18,21-25H2/t29?,30-/m0/s1.

What are the key properties of (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol?

(2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol has a molecular weight of 650.82 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is sourced from PubChem (CID 139485709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).