2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide

C32H37N5O4S — CID 21035390

About 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide

2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 21035390) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide
• PubChem CID: 21035390
• Molecular Formula: C32H37N5O4S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.26
• IUPAC Name: 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide
• SMILES: CC(Cc1cccc(CC(=O)NCc2cccc(S(=O)(=O)NCc3ccccc3)c2)c1)NCC(O)c1ccc(N)nc1
• InChI: InChI=1S/C32H37N5O4S/c1-23(34-22-30(38)28-13-14-31(33)35-21-28)15-25-9-5-10-26(16-25)18-32(39)36-19-27-11-6-12-29(17-27)42(40,41)37-20-24-7-3-2-4-8-24/h2-14,16-17,21,23,30,34,37-38H,15,18-20,22H2,1H3,(H2,33,35)(H,36,39)
• InChIKey: KXPQCVXKKWBRIM-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 146.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide (CID 21035390) is 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide is CC(Cc1cccc(CC(=O)NCc2cccc(S(=O)(=O)NCc3ccccc3)c2)c1)NCC(O)c1ccc(N)nc1.

What is the InChIKey of 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide?

The InChIKey is KXPQCVXKKWBRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-23(34-22-30(38)28-13-14-31(33)35-21-28)15-25-9-5-10-26(16-25)18-32(39)36-19-27-11-6-12-29(17-27)42(40,41)37-20-24-7-3-2-4-8-24/h2-14,16-17,21,23,30,34,37-38H,15,18-20,22H2,1H3,(H2,33,35)(H,36,39).

What are the key properties of 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide?

2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 587.75 g/mol, XLogP of 3.26, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 21035390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).