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

C28H28N4O5S — CID 86295525

IUPAC2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C28H28N4O5S/c1-2-37-25-9-5-7-23(17-25)22-14-12-21(13-15-22)19-32(38(35,36)27-11-3-4-16-29-27)20-24-8-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
InChIKeyBIMLHLJOXYCJQQ-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.43
Rot. Bonds12

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

2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295525) 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-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID86295525
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C28H28N4O5S/c1-2-37-25-9-5-7-23(17-25)22-14-12-21(13-15-22)19-32(38(35,36)27-11-3-4-16-29-27)20-24-8-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
InChIKeyBIMLHLJOXYCJQQ-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

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

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Related Compounds

2-[[6-[[(4-Tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815427
US9676720, Example 9
CID 86295527
US9676720, Example 10
CID 86295528
US9676720, Example 11
CID 86295529
US9676720, Example 12
CID 86295737
US9676720, Comparative example 13
CID 118689855
US9676720, Comparative example 11
CID 118689993
US9676720, Comparative example 12
CID 133081883
US9676720, Comparative example 15
CID 133081884
4-[[4-[3-(2-Piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 117074089
US9676720, Comparative example 14
CID 118689867
2-[[6-[[(4-Tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53259985

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295525) is 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is BIMLHLJOXYCJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-2-37-25-9-5-7-23(17-25)22-14-12-21(13-15-22)19-32(38(35,36)27-11-3-4-16-29-27)20-24-8-6-10-26(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-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-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-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86295525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).