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

C31H35F3N4O5S — CID 22574717

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide
SMILESCCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIInChI=1S/C31H35F3N4O5S/c1-4-42-19-23-17-22(18-38-27(13-16-31(32,33)34)35-30(29(38)39)14-7-8-15-30)11-12-24(23)25-9-5-6-10-26(25)44(40,41)37-28-20(2)21(3)36-43-28/h5-6,9-12,17,37H,4,7-8,13-16,18-19H2,1-3H3
InChIKeyOZMBRJJKLITQOT-UHFFFAOYSA-N
MW632.71 g/mol
LogP6.69
Rot. Bonds11

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 22574717) has the molecular formula C31H35F3N4O5S and a molecular weight of 632.71 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide
PubChem CID22574717
Molecular FormulaC31H35F3N4O5S
Molecular Weight632.71 g/mol
Exact Mass632.23
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide
SMILESCCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIInChI=1S/C31H35F3N4O5S/c1-4-42-19-23-17-22(18-38-27(13-16-31(32,33)34)35-30(29(38)39)14-7-8-15-30)11-12-24(23)25-9-5-6-10-26(25)44(40,41)37-28-20(2)21(3)36-43-28/h5-6,9-12,17,37H,4,7-8,13-16,18-19H2,1-3H3
InChIKeyOZMBRJJKLITQOT-UHFFFAOYSA-N
XLogP6.69
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Sparsentan
CID 10257882
Bms-248360
CID 9895957
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
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-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 10282021
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
Bms-346567
CID 72941962
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 17979732
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
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2-fluoroethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574616
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
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574639

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide (CID 22574717) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide is CCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is OZMBRJJKLITQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O5S/c1-4-42-19-23-17-22(18-38-27(13-16-31(32,33)34)35-30(29(38)39)14-7-8-15-30)11-12-24(23)25-9-5-6-10-26(25)44(40,41)37-28-20(2)21(3)36-43-28/h5-6,9-12,17,37H,4,7-8,13-16,18-19H2,1-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 632.71 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22574717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).