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

C29H35FN2O7S2 — CID 158040287

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

(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (PubChem CID 158040287) has the molecular formula C29H35FN2O7S2 and a molecular weight of 606.74 g/mol. Its IUPAC name is (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• PubChem CID: 158040287
• Molecular Formula: C29H35FN2O7S2
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.19
• IUPAC Name: (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• SMILES: CC(F)S(=O)(=O)c1cccc(OC[C@@H](O)CC[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1
• InChI: InChI=1S/C29H35FN2O7S2/c1-21(30)40(34,35)26-6-2-5-25(17-26)38-20-24(33)8-7-22-18-29(39-19-22)11-14-32(15-12-29)41(36,37)27-9-10-28-23(16-27)4-3-13-31-28/h2-6,9-10,13,16-17,21-22,24,33H,7-8,11-12,14-15,18-20H2,1H3/t21?,22-,24+/m1/s1
• InChIKey: FIGPOHFPJQHBCO-MKXPUETBSA-N
• XLogP: 4.10
• TPSA: 123.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (CID 158040287) is (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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-(1-fluoroethylsulfonyl)phenoxy]-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-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is CC(F)S(=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-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The InChIKey is FIGPOHFPJQHBCO-MKXPUETBSA-N. The full InChI is InChI=1S/C29H35FN2O7S2/c1-21(30)40(34,35)26-6-2-5-25(17-26)38-20-24(33)8-7-22-18-29(39-19-22)11-14-32(15-12-29)41(36,37)27-9-10-28-23(16-27)4-3-13-31-28/h2-6,9-10,13,16-17,21-22,24,33H,7-8,11-12,14-15,18-20H2,1H3/t21?,22-,24+/m1/s1.

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

(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol has a molecular weight of 606.74 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is sourced from PubChem (CID 158040287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).