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-(methoxymethyl)pyridine-3-sulfonamide

C33H41F2N5O6S — CID 171562193

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-(methoxymethyl)pyridine-3-sulfonamide

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-(methoxymethyl)pyridine-3-sulfonamide (PubChem CID 171562193) has the molecular formula C33H41F2N5O6S and a molecular weight of 673.78 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-(methoxymethyl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 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-(methoxymethyl)pyridine-3-sulfonamide
• PubChem CID: 171562193
• Molecular Formula: C33H41F2N5O6S
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.27
• IUPAC Name: 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-(methoxymethyl)pyridine-3-sulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ncccc2S(=O)(=O)N(COC)c2onc(C)c2C)c(COCC(F)F)c1
• InChI: InChI=1S/C33H41F2N5O6S/c1-5-6-11-29-37-33(14-7-8-15-33)32(41)39(29)18-24-12-13-26(25(17-24)19-45-20-28(34)35)30-27(10-9-16-36-30)47(42,43)40(21-44-4)31-22(2)23(3)38-46-31/h9-10,12-13,16-17,28H,5-8,11,14-15,18-21H2,1-4H3
• InChIKey: NMLOSBJQETZWQP-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 127.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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-(methoxymethyl)pyridine-3-sulfonamide?

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-(methoxymethyl)pyridine-3-sulfonamide (CID 171562193) 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-(methoxymethyl)pyridine-3-sulfonamide.

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-(methoxymethyl)pyridine-3-sulfonamide?

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-(methoxymethyl)pyridine-3-sulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ncccc2S(=O)(=O)N(COC)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-(methoxymethyl)pyridine-3-sulfonamide?

The InChIKey is NMLOSBJQETZWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N5O6S/c1-5-6-11-29-37-33(14-7-8-15-33)32(41)39(29)18-24-12-13-26(25(17-24)19-45-20-28(34)35)30-27(10-9-16-36-30)47(42,43)40(21-44-4)31-22(2)23(3)38-46-31/h9-10,12-13,16-17,28H,5-8,11,14-15,18-21H2,1-4H3.

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-(methoxymethyl)pyridine-3-sulfonamide?

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-(methoxymethyl)pyridine-3-sulfonamide has a molecular weight of 673.78 g/mol, XLogP of 6.18, 15 rotatable bonds, 0 hydrogen bond donors, and 9 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-(methoxymethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 171562193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).