1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol

C28H35N3O7S2 — CID 139486135

About 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol

1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (PubChem CID 139486135) has the molecular formula C28H35N3O7S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• PubChem CID: 139486135
• Molecular Formula: C28H35N3O7S2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.19
• IUPAC Name: 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• SMILES: CS(=O)(=O)Cc1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C28H35N3O7S2/c1-39(33,34)20-21-5-4-7-25(13-21)37-19-24(32)16-29-23-15-28(38-18-23)9-11-31(12-10-28)40(35,36)26-14-22-6-2-3-8-27(22)30-17-26/h2-8,13-14,17,23-24,29,32H,9-12,15-16,18-20H2,1H3
• InChIKey: GCCOTFBQNRHGIX-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (CID 139486135) is 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol.

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

The canonical SMILES for 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is CS(=O)(=O)Cc1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1.

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

The InChIKey is GCCOTFBQNRHGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7S2/c1-39(33,34)20-21-5-4-7-25(13-21)37-19-24(32)16-29-23-15-28(38-18-23)9-11-31(12-10-28)40(35,36)26-14-22-6-2-3-8-27(22)30-17-26/h2-8,13-14,17,23-24,29,32H,9-12,15-16,18-20H2,1H3.

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

1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol has a molecular weight of 589.74 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is sourced from PubChem (CID 139486135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).