4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C37H38F2N4O6S — CID 154965221

About 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 154965221) has the molecular formula C37H38F2N4O6S and a molecular weight of 704.80 g/mol. Its IUPAC name is 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
• PubChem CID: 154965221
• Molecular Formula: C37H38F2N4O6S
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.25
• IUPAC Name: 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(C)=O)CCO3)c(F)c2)cc1
• InChI: InChI=1S/C37H38F2N4O6S/c1-24-13-14-43-34(18-30-23-41(25(2)44)15-16-49-30)37(40-35(43)17-24)36-32(38)19-31(20-33(36)39)50(45,46)42(21-26-5-9-28(47-3)10-6-26)22-27-7-11-29(48-4)12-8-27/h5-14,17,19-20,30H,15-16,18,21-23H2,1-4H3/t30-/m0/s1
• InChIKey: VNHOSBPYIMMIIS-PMERELPUSA-N
• XLogP: 5.79
• TPSA: 102.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.80
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?

The IUPAC name of 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 154965221) is 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?

The canonical SMILES for 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(C)=O)CCO3)c(F)c2)cc1.

What is the InChIKey of 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?

The InChIKey is VNHOSBPYIMMIIS-PMERELPUSA-N. The full InChI is InChI=1S/C37H38F2N4O6S/c1-24-13-14-43-34(18-30-23-41(25(2)44)15-16-49-30)37(40-35(43)17-24)36-32(38)19-31(20-33(36)39)50(45,46)42(21-26-5-9-28(47-3)10-6-26)22-27-7-11-29(48-4)12-8-27/h5-14,17,19-20,30H,15-16,18,21-23H2,1-4H3/t30-/m0/s1.

What are the key properties of 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?

4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 704.80 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 154965221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).