1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea

C39H49N5O4S — CID 71050493

About 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea

1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea (PubChem CID 71050493) has the molecular formula C39H49N5O4S and a molecular weight of 683.92 g/mol. Its IUPAC name is 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
• PubChem CID: 71050493
• Molecular Formula: C39H49N5O4S
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.35
• IUPAC Name: 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
• SMILES: CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(CN2CCC(NS(=O)(=O)Cc3ccccc3)C2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C39H49N5O4S/c1-31(37-14-7-12-35-11-5-6-13-38(35)37)40-39(45)44(21-8-20-42-23-25-48-26-24-42)28-33-17-15-32(16-18-33)27-43-22-19-36(29-43)41-49(46,47)30-34-9-3-2-4-10-34/h2-7,9-18,31,36,41H,8,19-30H2,1H3,(H,40,45)
• InChIKey: JKYMSYCYWAYEEN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.92
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea?

The IUPAC name of 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea (CID 71050493) is 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea.

What is the SMILES notation for 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea?

The canonical SMILES for 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea is CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(CN2CCC(NS(=O)(=O)Cc3ccccc3)C2)cc1)c1cccc2ccccc12.

What is the InChIKey of 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea?

The InChIKey is JKYMSYCYWAYEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O4S/c1-31(37-14-7-12-35-11-5-6-13-38(35)37)40-39(45)44(21-8-20-42-23-25-48-26-24-42)28-33-17-15-32(16-18-33)27-43-22-19-36(29-43)41-49(46,47)30-34-9-3-2-4-10-34/h2-7,9-18,31,36,41H,8,19-30H2,1H3,(H,40,45).

What are the key properties of 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea?

1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea has a molecular weight of 683.92 g/mol, XLogP of 5.53, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea is sourced from PubChem (CID 71050493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).