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

C38H53FN4O5SSi — CID 22574926

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCC[Si](C)(C)C)c2onc(C)c2C)c(CCCF)c1
InChIInChI=1S/C38H53FN4O5SSi/c1-7-8-17-35-40-38(20-11-12-21-38)37(44)42(35)26-30-18-19-32(31(25-30)14-13-22-39)33-15-9-10-16-34(33)49(45,46)43(27-47-23-24-50(4,5)6)36-28(2)29(3)41-48-36/h9-10,15-16,18-19,25H,7-8,11-14,17,20-24,26-27H2,1-6H3
InChIKeyABRHSEDVJHJFIC-UHFFFAOYSA-N
MW725.02 g/mol
LogP8.61
Rot. Bonds17

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 22574926) has the molecular formula C38H53FN4O5SSi and a molecular weight of 725.02 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
PubChem CID22574926
Molecular FormulaC38H53FN4O5SSi
Molecular Weight725.02 g/mol
Exact Mass724.35
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCC[Si](C)(C)C)c2onc(C)c2C)c(CCCF)c1
InChIInChI=1S/C38H53FN4O5SSi/c1-7-8-17-35-40-38(20-11-12-21-38)37(44)42(35)26-30-18-19-32(31(25-30)14-13-22-39)33-15-9-10-16-34(33)49(45,46)43(27-47-23-24-50(4,5)6)36-28(2)29(3)41-48-36/h9-10,15-16,18-19,25H,7-8,11-14,17,20-24,26-27H2,1-6H3
InChIKeyABRHSEDVJHJFIC-UHFFFAOYSA-N
XLogP8.61
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.02
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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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-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide (CID 22574926) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)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-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COCC[Si](C)(C)C)c2onc(C)c2C)c(CCCF)c1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The InChIKey is ABRHSEDVJHJFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53FN4O5SSi/c1-7-8-17-35-40-38(20-11-12-21-38)37(44)42(35)26-30-18-19-32(31(25-30)14-13-22-39)33-15-9-10-16-34(33)49(45,46)43(27-47-23-24-50(4,5)6)36-28(2)29(3)41-48-36/h9-10,15-16,18-19,25H,7-8,11-14,17,20-24,26-27H2,1-6H3.
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 725.02 g/mol, XLogP of 8.61, 17 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-fluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 22574926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).