2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid

C29H30N4O5S — CID 122422758

IUPAC2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CCC(NS(=O)(=O)c3cccnc3)c3cccc(NCC(=O)O)n3)cc2)c1
InChIInChI=1S/C29H30N4O5S/c1-2-38-24-7-3-6-23(18-24)22-14-11-21(12-15-22)13-16-27(33-39(36,37)25-8-5-17-30-19-25)26-9-4-10-28(32-26)31-20-29(34)35/h3-12,14-15,17-19,27,33H,2,13,16,20H2,1H3,(H,31,32)(H,34,35)
InChIKeyHUNAFIZZSKNECO-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.69
Rot. Bonds13

About 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid

2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid (PubChem CID 122422758) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid
PubChem CID122422758
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Name2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CCC(NS(=O)(=O)c3cccnc3)c3cccc(NCC(=O)O)n3)cc2)c1
InChIInChI=1S/C29H30N4O5S/c1-2-38-24-7-3-6-23(18-24)22-14-11-21(12-15-22)13-16-27(33-39(36,37)25-8-5-17-30-19-25)26-9-4-10-28(32-26)31-20-29(34)35/h3-12,14-15,17-19,27,33H,2,13,16,20H2,1H3,(H,31,32)(H,34,35)
InChIKeyHUNAFIZZSKNECO-UHFFFAOYSA-N
XLogP4.69
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid (CID 122422758) is 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid is CCOc1cccc(-c2ccc(CCC(NS(=O)(=O)c3cccnc3)c3cccc(NCC(=O)O)n3)cc2)c1.
What is the InChIKey of 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is HUNAFIZZSKNECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-2-38-24-7-3-6-23(18-24)22-14-11-21(12-15-22)13-16-27(33-39(36,37)25-8-5-17-30-19-25)26-9-4-10-28(32-26)31-20-29(34)35/h3-12,14-15,17-19,27,33H,2,13,16,20H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 546.65 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 122422758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).