2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid

C25H23N5O4S — CID 51038683

IUPAC2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C25H23N5O4S/c31-24(32)17-28-23-8-3-7-22(30-23)25(35(33,34)20-5-4-13-26-16-20)29-15-18-9-11-19(12-10-18)21-6-1-2-14-27-21/h1-14,16,25,29H,15,17H2,(H,28,30)(H,31,32)
InChIKeyZKCWBWGGDSZWEH-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.30
Rot. Bonds10

About 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 51038683) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid
PubChem CID51038683
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC Name2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C25H23N5O4S/c31-24(32)17-28-23-8-3-7-22(30-23)25(35(33,34)20-5-4-13-26-16-20)29-15-18-9-11-19(12-10-18)21-6-1-2-14-27-21/h1-14,16,25,29H,15,17H2,(H,28,30)(H,31,32)
InChIKeyZKCWBWGGDSZWEH-UHFFFAOYSA-N
XLogP3.30
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 66717306
2-[[6-[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 66717235
2-[[6-[2-(4-pyridazin-4-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 66717331
ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate
CID 86651788
2-[[6-[3-[4-(3-ethoxyphenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)propyl]-2-pyridinyl]amino]acetic acid
CID 122422758
2-[[6-[2-[4-(5-chloro-1,3-thiazol-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 66717452
2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70815496
2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689860
2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 86295737
2-[[6-[2-[4-(1-butylcyclopropyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70941425
2-[[6-[2-[4-(2,2-dimethylpropyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 70815684
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 123390450

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid (CID 51038683) is 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(NCc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ZKCWBWGGDSZWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c31-24(32)17-28-23-8-3-7-22(30-23)25(35(33,34)20-5-4-13-26-16-20)29-15-18-9-11-19(12-10-18)21-6-1-2-14-27-21/h1-14,16,25,29H,15,17H2,(H,28,30)(H,31,32).
What are the key properties of 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 489.56 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-pyridin-2-ylphenyl)methylamino]-pyridin-3-ylsulfonylmethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 51038683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).