1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

C31H36F3N3O8S2 — CID 139509366

IUPAC1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
SMILESO=S(=O)(CCO)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cccc(-c5cccc(C(F)(F)F)n5)c4)CC3)C2)c1
InChIInChI=1S/C31H36F3N3O8S2/c32-31(33,34)29-9-3-8-28(36-29)22-4-1-7-27(16-22)47(42,43)37-12-10-30(11-13-37)18-23(20-45-30)35-19-24(39)21-44-25-5-2-6-26(17-25)46(40,41)15-14-38/h1-9,16-17,23-24,35,38-39H,10-15,18-21H2/t23-,24?/m1/s1
InChIKeyWBYGYZRHBGXRFQ-MIHMCVIASA-N
MW699.77 g/mol
LogP2.88
Rot. Bonds12

About 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (PubChem CID 139509366) has the molecular formula C31H36F3N3O8S2 and a molecular weight of 699.77 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
PubChem CID139509366
Molecular FormulaC31H36F3N3O8S2
Molecular Weight699.77 g/mol
Exact Mass699.19
IUPAC Name1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
SMILESO=S(=O)(CCO)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cccc(-c5cccc(C(F)(F)F)n5)c4)CC3)C2)c1
InChIInChI=1S/C31H36F3N3O8S2/c32-31(33,34)29-9-3-8-28(36-29)22-4-1-7-27(16-22)47(42,43)37-12-10-30(11-13-37)18-23(20-45-30)35-19-24(39)21-44-25-5-2-6-26(17-25)46(40,41)15-14-38/h1-9,16-17,23-24,35,38-39H,10-15,18-21H2/t23-,24?/m1/s1
InChIKeyWBYGYZRHBGXRFQ-MIHMCVIASA-N
XLogP2.88
TPSA155.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.77
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139486040
(2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol
CID 139486021
1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol
CID 139485703
3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid
CID 138681829
(2S)-1-[3-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
CID 139486075
3-[2-hydroxy-3-[[8-(3-pyridin-3-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681341
1-[3-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
CID 139486078
1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485690
3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680889
(2S)-1-(3-benzylsulfonylphenoxy)-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
CID 139485709
3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680968
3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
CID 138681094

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The IUPAC name of 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (CID 139509366) is 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The canonical SMILES for 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is O=S(=O)(CCO)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cccc(-c5cccc(C(F)(F)F)n5)c4)CC3)C2)c1.
What is the InChIKey of 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The InChIKey is WBYGYZRHBGXRFQ-MIHMCVIASA-N. The full InChI is InChI=1S/C31H36F3N3O8S2/c32-31(33,34)29-9-3-8-28(36-29)22-4-1-7-27(16-22)47(42,43)37-12-10-30(11-13-37)18-23(20-45-30)35-19-24(39)21-44-25-5-2-6-26(17-25)46(40,41)15-14-38/h1-9,16-17,23-24,35,38-39H,10-15,18-21H2/t23-,24?/m1/s1.
What are the key properties of 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol has a molecular weight of 699.77 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3R)-8-[3-[6-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139509366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).