3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile

C31H26Cl2N4O4S — CID 66979083

About 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile

3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile (PubChem CID 66979083) has the molecular formula C31H26Cl2N4O4S and a molecular weight of 621.55 g/mol. Its IUPAC name is 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
• PubChem CID: 66979083
• Molecular Formula: C31H26Cl2N4O4S
• Molecular Weight: 621.55 g/mol
• Exact Mass: 620.11
• IUPAC Name: 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
• SMILES: N#Cc1cccc(S(=O)(=O)N2c3ccc(CN4CCOCC4)c(=O)n3C(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C31H26Cl2N4O4S/c32-25-9-4-22(5-10-25)29-30(23-6-11-26(33)12-7-23)37(42(39,40)27-3-1-2-21(18-27)19-34)28-13-8-24(31(38)36(28)29)20-35-14-16-41-17-15-35/h1-13,18,29-30H,14-17,20H2
• InChIKey: AIKRSJXEENMQQR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 95.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?

The IUPAC name of 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile (CID 66979083) is 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile.

What is the SMILES notation for 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?

The canonical SMILES for 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2c3ccc(CN4CCOCC4)c(=O)n3C(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)c1.

What is the InChIKey of 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?

The InChIKey is AIKRSJXEENMQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O4S/c32-25-9-4-22(5-10-25)29-30(23-6-11-26(33)12-7-23)37(42(39,40)27-3-1-2-21(18-27)19-34)28-13-8-24(31(38)36(28)29)20-35-14-16-41-17-15-35/h1-13,18,29-30H,14-17,20H2.

What are the key properties of 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?

3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile has a molecular weight of 621.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-bis(4-chlorophenyl)-6-(morpholin-4-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 66979083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).