2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide

C31H37F2N5O5S — CID 171562140

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ncccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC(F)F)c1
InChIInChI=1S/C31H37F2N5O5S/c1-4-5-10-27-35-31(13-6-7-14-31)30(39)38(27)17-22-11-12-24(23(16-22)18-42-19-26(32)33)28-25(9-8-15-34-28)44(40,41)37-29-20(2)21(3)36-43-29/h8-9,11-12,15-16,26,37H,4-7,10,13-14,17-19H2,1-3H3
InChIKeyYQUQEYOQZIKZQM-UHFFFAOYSA-N
MW629.73 g/mol
LogP6.18
Rot. Bonds13

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (PubChem CID 171562140) has the molecular formula C31H37F2N5O5S and a molecular weight of 629.73 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
PubChem CID171562140
Molecular FormulaC31H37F2N5O5S
Molecular Weight629.73 g/mol
Exact Mass629.25
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ncccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC(F)F)c1
InChIInChI=1S/C31H37F2N5O5S/c1-4-5-10-27-35-31(13-6-7-14-31)30(39)38(27)17-22-11-12-24(23(16-22)18-42-19-26(32)33)28-25(9-8-15-34-28)44(40,41)37-29-20(2)21(3)36-43-29/h8-9,11-12,15-16,26,37H,4-7,10,13-14,17-19H2,1-3H3
InChIKeyYQUQEYOQZIKZQM-UHFFFAOYSA-N
XLogP6.18
TPSA126.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide with MolForge

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Related Compounds

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 10282021
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 17979732
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574616
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
CID 22574694
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide
CID 22574717
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
CID 22574718
2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 22574821
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574934
2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574939
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
CID 69475343
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
CID 87729231
2-Butyl-3-[[3-(2,2-difluoroethoxymethyl)-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 141980894

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide (CID 171562140) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ncccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC(F)F)c1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
The InChIKey is YQUQEYOQZIKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O5S/c1-4-5-10-27-35-31(13-6-7-14-31)30(39)38(27)17-22-11-12-24(23(16-22)18-42-19-26(32)33)28-25(9-8-15-34-28)44(40,41)37-29-20(2)21(3)36-43-29/h8-9,11-12,15-16,26,37H,4-7,10,13-14,17-19H2,1-3H3.
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide has a molecular weight of 629.73 g/mol, XLogP of 6.18, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).