2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H32F2N4O7S — CID 66817196

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OC(F)(F)O3)NC2=O
InChIInChI=1S/C30H32F2N4O7S/c1-18-15-21(27(38)35-10-5-22(37)6-11-35)16-19(2)23(18)7-14-44(40,41)36-12-8-29(9-13-36)28(39)33-26(34-29)20-3-4-24-25(17-20)43-30(31,32)42-24/h3-4,7,14-17,22,37H,5-6,8-13H2,1-2H3,(H,33,34,39)/b14-7+
InChIKeyXXLCNMYVKGINER-VGOFMYFVSA-N
MW630.67 g/mol
LogP2.93
Rot. Bonds5

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817196) has the molecular formula C30H32F2N4O7S and a molecular weight of 630.67 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817196
Molecular FormulaC30H32F2N4O7S
Molecular Weight630.67 g/mol
Exact Mass630.20
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OC(F)(F)O3)NC2=O
InChIInChI=1S/C30H32F2N4O7S/c1-18-15-21(27(38)35-10-5-22(37)6-11-35)16-19(2)23(18)7-14-44(40,41)36-12-8-29(9-13-36)28(39)33-26(34-29)20-3-4-24-25(17-20)43-30(31,32)42-24/h3-4,7,14-17,22,37H,5-6,8-13H2,1-2H3,(H,33,34,39)/b14-7+
InChIKeyXXLCNMYVKGINER-VGOFMYFVSA-N
XLogP2.93
TPSA137.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.67
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817110
2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[(E)-2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816512
2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817159
8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817737
8-[(E)-2-[2,6-dimethyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816129
8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817927
8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 87166751
8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817311
2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817810
4-amino-1-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidine-4-carboxamide
CID 66817203
4-amino-1-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonylpiperidine-4-carboxamide
CID 66817202
2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66818071

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817196) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OC(F)(F)O3)NC2=O.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is XXLCNMYVKGINER-VGOFMYFVSA-N. The full InChI is InChI=1S/C30H32F2N4O7S/c1-18-15-21(27(38)35-10-5-22(37)6-11-35)16-19(2)23(18)7-14-44(40,41)36-12-8-29(9-13-36)28(39)33-26(34-29)20-3-4-24-25(17-20)43-30(31,32)42-24/h3-4,7,14-17,22,37H,5-6,8-13H2,1-2H3,(H,33,34,39)/b14-7+.
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 630.67 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).