3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C25H33N5O7S2 — CID 138682127

IUPAC3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5cn[nH]c5c4)CC3)C2)c1
InChIInChI=1S/C25H33N5O7S2/c1-26-38(32,33)22-4-2-3-21(11-22)36-17-20(31)15-27-19-13-25(37-16-19)7-9-30(10-8-25)39(34,35)23-6-5-18-14-28-29-24(18)12-23/h2-6,11-12,14,19-20,26-27,31H,7-10,13,15-17H2,1H3,(H,28,29)
InChIKeyBDFUFSNRUGEBDC-UHFFFAOYSA-N
MW579.70 g/mol
LogP0.81
Rot. Bonds10

About 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138682127) has the molecular formula C25H33N5O7S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
PubChem CID138682127
Molecular FormulaC25H33N5O7S2
Molecular Weight579.70 g/mol
Exact Mass579.18
IUPAC Name3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5cn[nH]c5c4)CC3)C2)c1
InChIInChI=1S/C25H33N5O7S2/c1-26-38(32,33)22-4-2-3-21(11-22)36-17-20(31)15-27-19-13-25(37-16-19)7-9-30(10-8-25)39(34,35)23-6-5-18-14-28-29-24(18)12-23/h2-6,11-12,14,19-20,26-27,31H,7-10,13,15-17H2,1H3,(H,28,29)
InChIKeyBDFUFSNRUGEBDC-UHFFFAOYSA-N
XLogP0.81
TPSA162.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-hydroxy-3-[[8-(1H-pyrazolo[3,4-b]pyridin-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 155355443
3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681472
3-[2-hydroxy-3-[[8-[(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680685
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-[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-[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-[[(3R)-8-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681555
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-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680579
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-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680925

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138682127) is 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5cn[nH]c5c4)CC3)C2)c1.
What is the InChIKey of 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The InChIKey is BDFUFSNRUGEBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O7S2/c1-26-38(32,33)22-4-2-3-21(11-22)36-17-20(31)15-27-19-13-25(37-16-19)7-9-30(10-8-25)39(34,35)23-6-5-18-14-28-29-24(18)12-23/h2-6,11-12,14,19-20,26-27,31H,7-10,13,15-17H2,1H3,(H,28,29).
What are the key properties of 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 579.70 g/mol, XLogP of 0.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138682127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).