2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C26H30N4O4S — CID 53260284

IUPAC2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCC/C=C(\C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C26H30N4O4S/c1-3-4-8-20(2)22-14-12-21(13-15-22)18-30(35(33,34)25-11-5-6-16-27-25)19-23-9-7-10-24(29-23)28-17-26(31)32/h5-16H,3-4,17-19H2,1-2H3,(H,28,29)(H,31,32)/b20-8+
InChIKeyINCSMSHTZFJPGS-DNTJNYDQSA-N
MW494.62 g/mol
LogP4.57
Rot. Bonds12

About 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260284) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260284
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCC/C=C(\C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C26H30N4O4S/c1-3-4-8-20(2)22-14-12-21(13-15-22)18-30(35(33,34)25-11-5-6-16-27-25)19-23-9-7-10-24(29-23)28-17-26(31)32/h5-16H,3-4,17-19H2,1-2H3,(H,28,29)(H,31,32)/b20-8+
InChIKeyINCSMSHTZFJPGS-DNTJNYDQSA-N
XLogP4.57
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

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Related Compounds

Omidenepag
CID 44230575
2-[[6-[[(4-Pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230722
2-[[6-[[Pyridin-3-ylsulfonyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230997
2-[[6-[[[4-(1-Ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260154
2-[[6-[[[4-(1-Propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260155
2-[[6-[[[4-(1-Ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260293
2-[[6-[[[4-(4-Chlorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717319
2-[[6-[[1-Benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717335
2-[[6-[[[4-(4-Fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717493
2-[[6-[[(4-Pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717697
2-[[6-[[(4-Phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717740
2-[[6-[[(4-Tert-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815457

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260284) is 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCC/C=C(\C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1.
What is the InChIKey of 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is INCSMSHTZFJPGS-DNTJNYDQSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-3-4-8-20(2)22-14-12-21(13-15-22)18-30(35(33,34)25-11-5-6-16-27-25)19-23-9-7-10-24(29-23)28-17-26(31)32/h5-16H,3-4,17-19H2,1-2H3,(H,28,29)(H,31,32)/b20-8+.
What are the key properties of 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 494.62 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-[(E)-hex-2-en-2-yl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).