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

C28H28N4O4S — CID 118689979

IUPAC2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C28H28N4O4S/c1-2-21-7-5-8-24(17-21)23-14-12-22(13-15-23)19-32(37(35,36)27-11-3-4-16-29-27)20-25-9-6-10-26(31-25)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
InChIKeyKHSSDOPTIKZGSS-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.59
Rot. Bonds11

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

2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118689979) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID118689979
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C28H28N4O4S/c1-2-21-7-5-8-24(17-21)23-14-12-22(13-15-23)19-32(37(35,36)27-11-3-4-16-29-27)20-25-9-6-10-26(31-25)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
InChIKeyKHSSDOPTIKZGSS-UHFFFAOYSA-N
XLogP4.59
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.59
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-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 118689979) is 2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is KHSSDOPTIKZGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-2-21-7-5-8-24(17-21)23-14-12-22(13-15-23)19-32(37(35,36)27-11-3-4-16-29-27)20-25-9-6-10-26(31-25)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-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 516.62 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(3-ethylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 118689979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).