3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C23H35N5O7S2 — CID 138680677

IUPAC3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-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)c4cn(C)c(C)n4)CC3)C2)c1
InChIInChI=1S/C23H35N5O7S2/c1-17-26-22(14-27(17)3)37(32,33)28-9-7-23(8-10-28)12-18(15-35-23)25-13-19(29)16-34-20-5-4-6-21(11-20)36(30,31)24-2/h4-6,11,14,18-19,24-25,29H,7-10,12-13,15-16H2,1-3H3
InChIKeyMXCMRTNYXIBQCQ-UHFFFAOYSA-N
MW557.70 g/mol
LogP-0.02
Rot. Bonds10

About 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680677) has the molecular formula C23H35N5O7S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138680677
Molecular FormulaC23H35N5O7S2
Molecular Weight557.70 g/mol
Exact Mass557.20
IUPAC Name3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-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)c4cn(C)c(C)n4)CC3)C2)c1
InChIInChI=1S/C23H35N5O7S2/c1-17-26-22(14-27(17)3)37(32,33)28-9-7-23(8-10-28)12-18(15-35-23)25-13-19(29)16-34-20-5-4-6-21(11-20)36(30,31)24-2/h4-6,11,14,18-19,24-25,29H,7-10,12-13,15-16H2,1-3H3
InChIKeyMXCMRTNYXIBQCQ-UHFFFAOYSA-N
XLogP-0.02
TPSA152.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
3-[(2S)-2-hydroxy-3-[[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 175065239
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-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681175
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-[3-[[8-(furan-3-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680925
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-[(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-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680951
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-[[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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680677) is 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-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)c4cn(C)c(C)n4)CC3)C2)c1.
What is the InChIKey of 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is MXCMRTNYXIBQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O7S2/c1-17-26-22(14-27(17)3)37(32,33)28-9-7-23(8-10-28)12-18(15-35-23)25-13-19(29)16-34-20-5-4-6-21(11-20)36(30,31)24-2/h4-6,11,14,18-19,24-25,29H,7-10,12-13,15-16H2,1-3H3.
What are the key properties of 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 557.70 g/mol, XLogP of -0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[8-(1,2-dimethylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).