2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

C30H30N4O4S — CID 140704202

About 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 140704202) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
• PubChem CID: 140704202
• Molecular Formula: C30H30N4O4S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
• SMILES: CCC=Cc1cccc(-c2ccc(CC(NS(=O)(=O)c3ccccn3)c3cccc(NCC(=O)O)n3)cc2)c1
• InChI: InChI=1S/C30H30N4O4S/c1-2-3-8-22-9-6-10-25(19-22)24-16-14-23(15-17-24)20-27(34-39(37,38)29-13-4-5-18-31-29)26-11-7-12-28(33-26)32-21-30(35)36/h3-19,27,34H,2,20-21H2,1H3,(H,32,33)(H,35,36)
• InChIKey: ZRSGRGKTFDECDD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?

The IUPAC name of 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (CID 140704202) is 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is CCC=Cc1cccc(-c2ccc(CC(NS(=O)(=O)c3ccccn3)c3cccc(NCC(=O)O)n3)cc2)c1.

What is the InChIKey of 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?

The InChIKey is ZRSGRGKTFDECDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-2-3-8-22-9-6-10-25(19-22)24-16-14-23(15-17-24)20-27(34-39(37,38)29-13-4-5-18-31-29)26-11-7-12-28(33-26)32-21-30(35)36/h3-19,27,34H,2,20-21H2,1H3,(H,32,33)(H,35,36).

What are the key properties of 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?

2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 542.66 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[4-(3-but-1-enylphenyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 140704202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).