2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

C29H30ClF3N4O4S — CID 22574639

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H30ClF3N4O4S/c1-3-4-11-24-34-28(14-7-8-15-28)27(38)37(24)17-19-12-13-20(22(16-19)29(31,32)33)21-9-5-6-10-23(21)42(39,40)36-26-25(30)18(2)35-41-26/h5-6,9-10,12-13,16,36H,3-4,7-8,11,14-15,17H2,1-2H3
InChIKeyRRKSSOSVYDLFAG-UHFFFAOYSA-N
MW623.10 g/mol
LogP7.37
Rot. Bonds9

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 22574639) has the molecular formula C29H30ClF3N4O4S and a molecular weight of 623.10 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID22574639
Molecular FormulaC29H30ClF3N4O4S
Molecular Weight623.10 g/mol
Exact Mass622.16
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H30ClF3N4O4S/c1-3-4-11-24-34-28(14-7-8-15-28)27(38)37(24)17-19-12-13-20(22(16-19)29(31,32)33)21-9-5-6-10-23(21)42(39,40)36-26-25(30)18(2)35-41-26/h5-6,9-10,12-13,16,36H,3-4,7-8,11,14-15,17H2,1-2H3
InChIKeyRRKSSOSVYDLFAG-UHFFFAOYSA-N
XLogP7.37
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.10
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Bms-248360
CID 9895957
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 11813485
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 10166996
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-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574685
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-[(2,2,2-trifluoroethylamino)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 18004801
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(trifluoromethyl)phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 20747532
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-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-fluoro-N-methylbenzamide
CID 22574621
N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2,3-difluoro-N-methylbenzamide
CID 22574653
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
CID 22574675

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-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 22574639) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(F)(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-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is RRKSSOSVYDLFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O4S/c1-3-4-11-24-34-28(14-7-8-15-28)27(38)37(24)17-19-12-13-20(22(16-19)29(31,32)33)21-9-5-6-10-23(21)42(39,40)36-26-25(30)18(2)35-41-26/h5-6,9-10,12-13,16,36H,3-4,7-8,11,14-15,17H2,1-2H3.
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 623.10 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 22574639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).