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]-2,3-difluoro-N-methylbenzamide

C38H41F2N5O5S — CID 22574653

About 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]-2,3-difluoro-N-methylbenzamide

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]-2,3-difluoro-N-methylbenzamide (PubChem CID 22574653) has the molecular formula C38H41F2N5O5S and a molecular weight of 717.84 g/mol. Its IUPAC name is 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]-2,3-difluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 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]-2,3-difluoro-N-methylbenzamide
• PubChem CID: 22574653
• Molecular Formula: C38H41F2N5O5S
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.28
• IUPAC Name: 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]-2,3-difluoro-N-methylbenzamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)c2cccc(F)c2F)c1
• InChI: InChI=1S/C38H41F2N5O5S/c1-5-6-16-33-41-38(19-9-10-20-38)37(47)45(33)22-26-17-18-28(27(21-26)23-44(4)36(46)30-13-11-14-31(39)34(30)40)29-12-7-8-15-32(29)51(48,49)43-35-24(2)25(3)42-50-35/h7-8,11-15,17-18,21,43H,5-6,9-10,16,19-20,22-23H2,1-4H3
• InChIKey: WUGMDJYFJJJSKZ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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]-2,3-difluoro-N-methylbenzamide?

The IUPAC name of 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]-2,3-difluoro-N-methylbenzamide (CID 22574653) is 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]-2,3-difluoro-N-methylbenzamide.

What is the SMILES notation for 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]-2,3-difluoro-N-methylbenzamide?

The canonical SMILES for 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]-2,3-difluoro-N-methylbenzamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN(C)C(=O)c2cccc(F)c2F)c1.

What is the InChIKey of 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]-2,3-difluoro-N-methylbenzamide?

The InChIKey is WUGMDJYFJJJSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N5O5S/c1-5-6-16-33-41-38(19-9-10-20-38)37(47)45(33)22-26-17-18-28(27(21-26)23-44(4)36(46)30-13-11-14-31(39)34(30)40)29-12-7-8-15-32(29)51(48,49)43-35-24(2)25(3)42-50-35/h7-8,11-15,17-18,21,43H,5-6,9-10,16,19-20,22-23H2,1-4H3.

What are the key properties of 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]-2,3-difluoro-N-methylbenzamide?

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]-2,3-difluoro-N-methylbenzamide has a molecular weight of 717.84 g/mol, XLogP of 7.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2,3-difluoro-N-methylbenzamide is sourced from PubChem (CID 22574653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).