3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

C30H28N6O5S2 — CID 25039874

About 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 25039874) has the molecular formula C30H28N6O5S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
• PubChem CID: 25039874
• Molecular Formula: C30H28N6O5S2
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.16
• IUPAC Name: 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
• SMILES: COc1ccc(-c2nc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H28N6O5S2/c1-40-23-10-4-20(5-11-23)27-28(21-6-12-24(41-2)13-7-21)35-30(34-27)42-19-16-26(37)33-22-8-14-25(15-9-22)43(38,39)36-29-31-17-3-18-32-29/h3-15,17-18H,16,19H2,1-2H3,(H,33,37)(H,34,35)(H,31,32,36)
• InChIKey: UWBMWWQSGIUBSM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The IUPAC name of 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 25039874) is 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

What is the SMILES notation for 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The canonical SMILES for 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is COc1ccc(-c2nc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The InChIKey is UWBMWWQSGIUBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5S2/c1-40-23-10-4-20(5-11-23)27-28(21-6-12-24(41-2)13-7-21)35-30(34-27)42-19-16-26(37)33-22-8-14-25(15-9-22)43(38,39)36-29-31-17-3-18-32-29/h3-15,17-18H,16,19H2,1-2H3,(H,33,37)(H,34,35)(H,31,32,36).

What are the key properties of 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 616.73 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 25039874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).