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

C27H26N4O4S — CID 118689947

IUPAC2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C27H26N4O4S/c1-20-6-4-7-23(16-20)22-13-11-21(12-14-22)18-31(36(34,35)26-10-2-3-15-28-26)19-24-8-5-9-25(30-24)29-17-27(32)33/h2-16H,17-19H2,1H3,(H,29,30)(H,32,33)
InChIKeyNIICIBIRDKZSSV-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.34
Rot. Bonds10

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

2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118689947) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID118689947
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C27H26N4O4S/c1-20-6-4-7-23(16-20)22-13-11-21(12-14-22)18-31(36(34,35)26-10-2-3-15-28-26)19-24-8-5-9-25(30-24)29-17-27(32)33/h2-16H,17-19H2,1H3,(H,29,30)(H,32,33)
InChIKeyNIICIBIRDKZSSV-UHFFFAOYSA-N
XLogP4.34
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 118689947) is 2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is NIICIBIRDKZSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-20-6-4-7-23(16-20)22-13-11-21(12-14-22)18-31(36(34,35)26-10-2-3-15-28-26)19-24-8-5-9-25(30-24)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-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 502.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(3-methylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 118689947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).