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)-4-fluorobenzenesulfonamide

C29H33FN4O4S — CID 22574781

IUPAC2-[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)-4-fluorobenzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(F)ccc2S(=O)(=O)Nc2noc(C)c2C)cc1
InChIInChI=1S/C29H33FN4O4S/c1-4-5-8-26-31-29(15-6-7-16-29)28(35)34(26)18-21-9-11-22(12-10-21)24-17-23(30)13-14-25(24)39(36,37)33-27-19(2)20(3)38-32-27/h9-14,17H,4-8,15-16,18H2,1-3H3,(H,32,33)
InChIKeyUXYDGEHJSMZQHN-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.14
Rot. Bonds9

About 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)-4-fluorobenzenesulfonamide

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)-4-fluorobenzenesulfonamide (PubChem CID 22574781) has the molecular formula C29H33FN4O4S and a molecular weight of 552.67 g/mol. Its IUPAC name is 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)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[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)-4-fluorobenzenesulfonamide
PubChem CID22574781
Molecular FormulaC29H33FN4O4S
Molecular Weight552.67 g/mol
Exact Mass552.22
IUPAC Name2-[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)-4-fluorobenzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(F)ccc2S(=O)(=O)Nc2noc(C)c2C)cc1
InChIInChI=1S/C29H33FN4O4S/c1-4-5-8-26-31-29(15-6-7-16-29)28(35)34(26)18-21-9-11-22(12-10-21)24-17-23(30)13-14-25(24)39(36,37)33-27-19(2)20(3)38-32-27/h9-14,17H,4-8,15-16,18H2,1-3H3,(H,32,33)
InChIKeyUXYDGEHJSMZQHN-UHFFFAOYSA-N
XLogP6.14
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.14
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]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

Sparsentan
CID 10257882
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
(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
CID 24757856
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-propylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 11467303
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]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 9893329
2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
CID 90891935
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 16742568
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
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-fluorophenyl]methyl]amino]-N,3-dimethylbutanamide
CID 20598803
(2S)-2-[butanoyl-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-5-fluorophenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
CID 20598804

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]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 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)-4-fluorobenzenesulfonamide (CID 22574781) is 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)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 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)-4-fluorobenzenesulfonamide?
The canonical SMILES for 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)-4-fluorobenzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(F)ccc2S(=O)(=O)Nc2noc(C)c2C)cc1.
What is the InChIKey of 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)-4-fluorobenzenesulfonamide?
The InChIKey is UXYDGEHJSMZQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4S/c1-4-5-8-26-31-29(15-6-7-16-29)28(35)34(26)18-21-9-11-22(12-10-21)24-17-23(30)13-14-25(24)39(36,37)33-27-19(2)20(3)38-32-27/h9-14,17H,4-8,15-16,18H2,1-3H3,(H,32,33).
What are the key properties of 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)-4-fluorobenzenesulfonamide?
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)-4-fluorobenzenesulfonamide has a molecular weight of 552.67 g/mol, XLogP of 6.14, 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]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 22574781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).