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

C36H50N4O6SSi — CID 69180867

IUPAC5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2CO)c(S(=O)(=O)N(COC(C)[Si](C)(C)C)c2onc(C)c2C)c1
InChIInChI=1S/C36H50N4O6SSi/c1-8-9-16-33-37-36(19-12-13-20-36)35(42)39(33)22-28-17-18-31(30-15-11-10-14-29(30)23-41)32(21-28)47(43,44)40(24-45-27(4)48(5,6)7)34-25(2)26(3)38-46-34/h10-11,14-15,17-18,21,27,41H,8-9,12-13,16,19-20,22-24H2,1-7H3
InChIKeyRMJTXZARQPNIMS-UHFFFAOYSA-N
MW694.97 g/mol
LogP7.13
Rot. Bonds14

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

5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 69180867) has the molecular formula C36H50N4O6SSi and a molecular weight of 694.97 g/mol. Its IUPAC name is 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
PubChem CID69180867
Molecular FormulaC36H50N4O6SSi
Molecular Weight694.97 g/mol
Exact Mass694.32
IUPAC Name5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2CO)c(S(=O)(=O)N(COC(C)[Si](C)(C)C)c2onc(C)c2C)c1
InChIInChI=1S/C36H50N4O6SSi/c1-8-9-16-33-37-36(19-12-13-20-36)35(42)39(33)22-28-17-18-31(30-15-11-10-14-29(30)23-41)32(21-28)47(43,44)40(24-45-27(4)48(5,6)7)34-25(2)26(3)38-46-34/h10-11,14-15,17-18,21,27,41H,8-9,12-13,16,19-20,22-24H2,1-7H3
InChIKeyRMJTXZARQPNIMS-UHFFFAOYSA-N
XLogP7.13
TPSA125.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.97
LogP ≤ 57.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

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)-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 11072213
[4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate
CID 87849948
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-ethylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574784
ethyl N-[2-[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]ethyl]carbamate
CID 69179977
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574969
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)benzenesulfonamide
CID 22574689
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]-3,3-dimethylbutanamide
CID 20747633
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 59102464
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-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide
CID 54470438
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574777
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide
CID 154326911

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
The IUPAC name of 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide (CID 69180867) is 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
The canonical SMILES for 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2CO)c(S(=O)(=O)N(COC(C)[Si](C)(C)C)c2onc(C)c2C)c1.
What is the InChIKey of 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
The InChIKey is RMJTXZARQPNIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O6SSi/c1-8-9-16-33-37-36(19-12-13-20-36)35(42)39(33)22-28-17-18-31(30-15-11-10-14-29(30)23-41)32(21-28)47(43,44)40(24-45-27(4)48(5,6)7)34-25(2)26(3)38-46-34/h10-11,14-15,17-18,21,27,41H,8-9,12-13,16,19-20,22-24H2,1-7H3.
What are the key properties of 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 694.97 g/mol, XLogP of 7.13, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 69180867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).