2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C28H28N4O5S — CID 86295527

IUPAC2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)c1
InChIInChI=1S/C28H28N4O5S/c1-2-37-25-8-3-6-23(16-25)22-13-11-21(12-14-22)19-32(38(35,36)26-9-5-15-29-17-26)20-24-7-4-10-27(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
InChIKeyRHZXJEPSIWXKCK-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.43
Rot. Bonds12

About 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295527) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID86295527
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)c1
InChIInChI=1S/C28H28N4O5S/c1-2-37-25-8-3-6-23(16-25)22-13-11-21(12-14-22)19-32(38(35,36)26-9-5-15-29-17-26)20-24-7-4-10-27(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
InChIKeyRHZXJEPSIWXKCK-UHFFFAOYSA-N
XLogP4.43
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295527) is 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is RHZXJEPSIWXKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-2-37-25-8-3-6-23(16-25)22-13-11-21(12-14-22)19-32(38(35,36)26-9-5-15-29-17-26)20-24-7-4-10-27(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 532.62 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86295527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).