2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C37H43N7O6S — CID 170353582

IUPAC2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCN(C(=O)c3ccnnc3)CC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C37H43N7O6S/c1-5-7-12-33-40-37(16-19-43(20-17-37)35(45)28-15-18-38-39-22-28)36(46)44(33)23-27-13-14-30(29(21-27)24-49-6-2)31-10-8-9-11-32(31)51(47,48)42-34-25(3)26(4)50-41-34/h8-11,13-15,18,21-22H,5-7,12,16-17,19-20,23-24H2,1-4H3,(H,41,42)
InChIKeyLQNDJSXVUGUTKK-UHFFFAOYSA-N
MW713.86 g/mol
LogP5.69
Rot. Bonds13

About 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170353582) has the molecular formula C37H43N7O6S and a molecular weight of 713.86 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID170353582
Molecular FormulaC37H43N7O6S
Molecular Weight713.86 g/mol
Exact Mass713.30
IUPAC Name2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCN(C(=O)c3ccnnc3)CC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C37H43N7O6S/c1-5-7-12-33-40-37(16-19-43(20-17-37)35(45)28-15-18-38-39-22-28)36(46)44(33)23-27-13-14-30(29(21-27)24-49-6-2)31-10-8-9-11-32(31)51(47,48)42-34-25(3)26(4)50-41-34/h8-11,13-15,18,21-22H,5-7,12,16-17,19-20,23-24H2,1-4H3,(H,41,42)
InChIKeyLQNDJSXVUGUTKK-UHFFFAOYSA-N
XLogP5.69
TPSA160.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.86
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170353582) is 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCC1=NC2(CCN(C(=O)c3ccnnc3)CC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is LQNDJSXVUGUTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O6S/c1-5-7-12-33-40-37(16-19-43(20-17-37)35(45)28-15-18-38-39-22-28)36(46)44(33)23-27-13-14-30(29(21-27)24-49-6-2)31-10-8-9-11-32(31)51(47,48)42-34-25(3)26(4)50-41-34/h8-11,13-15,18,21-22H,5-7,12,16-17,19-20,23-24H2,1-4H3,(H,41,42).
What are the key properties of 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 713.86 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170353582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).