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

C38H52F2N4O6SSi — CID 87729231

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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC(C)[Si](C)(C)C)c2onc(C)c2C)c(COCC(F)F)c1
InChIInChI=1S/C38H52F2N4O6SSi/c1-8-9-16-35-41-38(19-12-13-20-38)37(45)43(35)22-29-17-18-31(30(21-29)23-48-24-34(39)40)32-14-10-11-15-33(32)51(46,47)44(25-49-28(4)52(5,6)7)36-26(2)27(3)42-50-36/h10-11,14-15,17-18,21,28,34H,8-9,12-13,16,19-20,22-25H2,1-7H3
InChIKeyBVMFKHSXSZKSNH-UHFFFAOYSA-N
MW759.00 g/mol
LogP8.42
Rot. Bonds17

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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide

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 (PubChem CID 87729231) has the molecular formula C38H52F2N4O6SSi and a molecular weight of 759.00 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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide.

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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
PubChem CID87729231
Molecular FormulaC38H52F2N4O6SSi
Molecular Weight759.00 g/mol
Exact Mass758.33
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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC(C)[Si](C)(C)C)c2onc(C)c2C)c(COCC(F)F)c1
InChIInChI=1S/C38H52F2N4O6SSi/c1-8-9-16-35-41-38(19-12-13-20-38)37(45)43(35)22-29-17-18-31(30(21-29)23-48-24-34(39)40)32-14-10-11-15-33(32)51(46,47)44(25-49-28(4)52(5,6)7)36-26(2)27(3)42-50-36/h10-11,14-15,17-18,21,28,34H,8-9,12-13,16,19-20,22-25H2,1-7H3
InChIKeyBVMFKHSXSZKSNH-UHFFFAOYSA-N
XLogP8.42
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.00
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-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-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide (CID 87729231) 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)-N-(1-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-(2,2-difluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC(C)[Si](C)(C)C)c2onc(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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
The InChIKey is BVMFKHSXSZKSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F2N4O6SSi/c1-8-9-16-35-41-38(19-12-13-20-38)37(45)43(35)22-29-17-18-31(30(21-29)23-48-24-34(39)40)32-14-10-11-15-33(32)51(46,47)44(25-49-28(4)52(5,6)7)36-26(2)27(3)42-50-36/h10-11,14-15,17-18,21,28,34H,8-9,12-13,16,19-20,22-25H2,1-7H3.
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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
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 has a molecular weight of 759.00 g/mol, XLogP of 8.42, 17 rotatable bonds, 0 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)-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 87729231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).