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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-4-[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
SMILESCC(F)S(=O)(=O)c1cccc(OC[C@@H](O)CC[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1
InChIInChI=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
InChIKeyFIGPOHFPJQHBCO-MKXPUETBSA-N
MW606.74 g/mol
LogP4.10
Rot. Bonds10

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 CID158040287
Molecular FormulaC29H35FN2O7S2
Molecular Weight606.74 g/mol
Exact Mass606.19
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
SMILESCC(F)S(=O)(=O)c1cccc(OC[C@@H](O)CC[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1
InChIInChI=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
InChIKeyFIGPOHFPJQHBCO-MKXPUETBSA-N
XLogP4.10
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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).

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