2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C37H44F3N5O6S — CID 170414039

IUPAC2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCOCc1cc(CN2C(=O)C3(CCCN(C(=O)C4CCCC4)C3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C37H44F3N5O6S/c1-4-50-22-28-20-26(14-15-29(28)30-12-7-8-13-31(30)52(48,49)43-33-24(2)25(3)51-42-33)21-45-32(16-18-37(38,39)40)41-36(35(45)47)17-9-19-44(23-36)34(46)27-10-5-6-11-27/h7-8,12-15,20,27H,4-6,9-11,16-19,21-23H2,1-3H3,(H,42,43)
InChIKeyIIAQVNLSDHBDML-UHFFFAOYSA-N
MW743.85 g/mol
LogP6.93
Rot. Bonds12

About 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170414039) has the molecular formula C37H44F3N5O6S and a molecular weight of 743.85 g/mol. Its IUPAC name is 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID170414039
Molecular FormulaC37H44F3N5O6S
Molecular Weight743.85 g/mol
Exact Mass743.30
IUPAC Name2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCOCc1cc(CN2C(=O)C3(CCCN(C(=O)C4CCCC4)C3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C37H44F3N5O6S/c1-4-50-22-28-20-26(14-15-29(28)30-12-7-8-13-31(30)52(48,49)43-33-24(2)25(3)51-42-33)21-45-32(16-18-37(38,39)40)41-36(35(45)47)17-9-19-44(23-36)34(46)27-10-5-6-11-27/h7-8,12-15,20,27H,4-6,9-11,16-19,21-23H2,1-3H3,(H,42,43)
InChIKeyIIAQVNLSDHBDML-UHFFFAOYSA-N
XLogP6.93
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170414039) is 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCOCc1cc(CN2C(=O)C3(CCCN(C(=O)C4CCCC4)C3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.
What is the InChIKey of 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is IIAQVNLSDHBDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N5O6S/c1-4-50-22-28-20-26(14-15-29(28)30-12-7-8-13-31(30)52(48,49)43-33-24(2)25(3)51-42-33)21-45-32(16-18-37(38,39)40)41-36(35(45)47)17-9-19-44(23-36)34(46)27-10-5-6-11-27/h7-8,12-15,20,27H,4-6,9-11,16-19,21-23H2,1-3H3,(H,42,43).
What are the key properties of 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 743.85 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-(cyclopentanecarbonyl)-4-oxo-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170414039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).