(2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol

C29H36N2O7S2 — CID 167641273

About (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol

(2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (PubChem CID 167641273) has the molecular formula C29H36N2O7S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• PubChem CID: 167641273
• Molecular Formula: C29H36N2O7S2
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.20
• IUPAC Name: (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• SMILES: CCS(=O)(=O)c1cccc(OC[C@@H](O)CC[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1
• InChI: InChI=1S/C29H36N2O7S2/c1-2-39(33,34)26-7-3-6-25(18-26)37-21-24(32)9-8-22-19-29(38-20-22)12-15-31(16-13-29)40(35,36)27-10-11-28-23(17-27)5-4-14-30-28/h3-7,10-11,14,17-18,22,24,32H,2,8-9,12-13,15-16,19-21H2,1H3/t22-,24+/m1/s1
• InChIKey: PEROCZIXVRIGKU-VWNXMTODSA-N
• XLogP: 3.81
• TPSA: 123.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The IUPAC name of (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (CID 167641273) is (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol.

What is the SMILES notation for (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The canonical SMILES for (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is CCS(=O)(=O)c1cccc(OC[C@@H](O)CC[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1.

What is the InChIKey of (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The InChIKey is PEROCZIXVRIGKU-VWNXMTODSA-N. The full InChI is InChI=1S/C29H36N2O7S2/c1-2-39(33,34)26-7-3-6-25(18-26)37-21-24(32)9-8-22-19-29(38-20-22)12-15-31(16-13-29)40(35,36)27-10-11-28-23(17-27)5-4-14-30-28/h3-7,10-11,14,17-18,22,24,32H,2,8-9,12-13,15-16,19-21H2,1H3/t22-,24+/m1/s1.

What are the key properties of (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

(2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol has a molecular weight of 588.75 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-ethylsulfonylphenoxy)-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is sourced from PubChem (CID 167641273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).