N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide

C33H40FN5O4S — CID 10579754

About N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide

N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 10579754) has the molecular formula C33H40FN5O4S and a molecular weight of 621.78 g/mol. Its IUPAC name is N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide
• PubChem CID: 10579754
• Molecular Formula: C33H40FN5O4S
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.28
• IUPAC Name: N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide
• SMILES: CCCc1nc2ccn(CC(=O)N3CCCCC3)c(=O)c2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F
• InChI: InChI=1S/C33H40FN5O4S/c1-5-11-29-35-27-16-19-38(22-30(40)37-17-9-6-10-18-37)32(41)31(27)39(29)21-24-15-14-23(20-26(24)34)25-12-7-8-13-28(25)44(42,43)36-33(2,3)4/h7-8,12-16,19-20,36H,5-6,9-11,17-18,21-22H2,1-4H3
• InChIKey: JVFVFCCRNKXIAF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide (CID 10579754) is N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide is CCCc1nc2ccn(CC(=O)N3CCCCC3)c(=O)c2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F.

What is the InChIKey of N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide?

The InChIKey is JVFVFCCRNKXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O4S/c1-5-11-29-35-27-16-19-38(22-30(40)37-17-9-6-10-18-37)32(41)31(27)39(29)21-24-15-14-23(20-26(24)34)25-12-7-8-13-28(25)44(42,43)36-33(2,3)4/h7-8,12-16,19-20,36H,5-6,9-11,17-18,21-22H2,1-4H3.

What are the key properties of N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide?

N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 621.78 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-fluoro-4-[[4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-propylimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10579754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).