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

C27H26N4O5S — CID 118689993

IUPAC2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C27H26N4O5S/c1-36-24-8-4-6-22(16-24)21-13-11-20(12-14-21)18-31(37(34,35)26-10-2-3-15-28-26)19-23-7-5-9-25(30-23)29-17-27(32)33/h2-16H,17-19H2,1H3,(H,29,30)(H,32,33)
InChIKeyVNMHAOCAJCMJRG-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.04
Rot. Bonds11

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

2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118689993) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID118689993
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Name2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C27H26N4O5S/c1-36-24-8-4-6-22(16-24)21-13-11-20(12-14-21)18-31(37(34,35)26-10-2-3-15-28-26)19-23-7-5-9-25(30-23)29-17-27(32)33/h2-16H,17-19H2,1H3,(H,29,30)(H,32,33)
InChIKeyVNMHAOCAJCMJRG-UHFFFAOYSA-N
XLogP4.04
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.04
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-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 118689993) is 2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is COc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is VNMHAOCAJCMJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-36-24-8-4-6-22(16-24)21-13-11-20(12-14-21)18-31(37(34,35)26-10-2-3-15-28-26)19-23-7-5-9-25(30-23)29-17-27(32)33/h2-16H,17-19H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 518.60 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(3-methoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 118689993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).