3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C22H31N3O8S2 — CID 138680925

IUPAC3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccoc4)CC3)C2)c1
InChIInChI=1S/C22H31N3O8S2/c1-23-34(27,28)20-4-2-3-19(11-20)32-15-18(26)13-24-17-12-22(33-14-17)6-8-25(9-7-22)35(29,30)21-5-10-31-16-21/h2-5,10-11,16-18,23-24,26H,6-9,12-15H2,1H3
InChIKeyQGIGURZZDHQIMR-UHFFFAOYSA-N
MW529.64 g/mol
LogP0.53
Rot. Bonds10

About 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680925) has the molecular formula C22H31N3O8S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138680925
Molecular FormulaC22H31N3O8S2
Molecular Weight529.64 g/mol
Exact Mass529.16
IUPAC Name3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccoc4)CC3)C2)c1
InChIInChI=1S/C22H31N3O8S2/c1-23-34(27,28)20-4-2-3-19(11-20)32-15-18(26)13-24-17-12-22(33-14-17)6-8-25(9-7-22)35(29,30)21-5-10-31-16-21/h2-5,10-11,16-18,23-24,26H,6-9,12-15H2,1H3
InChIKeyQGIGURZZDHQIMR-UHFFFAOYSA-N
XLogP0.53
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680951
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
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)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681172
3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 138681464
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
3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681376
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
3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681088
3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681285
3-[3-[[8-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681317

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680925) is 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccoc4)CC3)C2)c1.
What is the InChIKey of 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is QGIGURZZDHQIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O8S2/c1-23-34(27,28)20-4-2-3-19(11-20)32-15-18(26)13-24-17-12-22(33-14-17)6-8-25(9-7-22)35(29,30)21-5-10-31-16-21/h2-5,10-11,16-18,23-24,26H,6-9,12-15H2,1H3.
What are the key properties of 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 529.64 g/mol, XLogP of 0.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).