2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid

C25H25N3O5S — CID 11754856

IUPAC2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\C(=O)NCC(=O)O)c3cccnc3)cc2)cc1
InChIInChI=1S/C25H25N3O5S/c1-18-4-10-22(11-5-18)34(32,33)28-14-12-19-6-8-20(9-7-19)23(21-3-2-13-26-16-21)15-24(29)27-17-25(30)31/h2-11,13,15-16,28H,12,14,17H2,1H3,(H,27,29)(H,30,31)/b23-15+
InChIKeyNSSWDSHYFAAKHJ-HZHRSRAPSA-N
MW479.56 g/mol
LogP2.54
Rot. Bonds10

About 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid

2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid (PubChem CID 11754856) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid
PubChem CID11754856
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\C(=O)NCC(=O)O)c3cccnc3)cc2)cc1
InChIInChI=1S/C25H25N3O5S/c1-18-4-10-22(11-5-18)34(32,33)28-14-12-19-6-8-20(9-7-19)23(21-3-2-13-26-16-21)15-24(29)27-17-25(30)31/h2-11,13,15-16,28H,12,14,17H2,1H3,(H,27,29)(H,30,31)/b23-15+
InChIKeyNSSWDSHYFAAKHJ-HZHRSRAPSA-N
XLogP2.54
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278
(2S)-6-[[benzyl(4-pyridylmethyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513750
(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155537916
(E)-N-[6-[3-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155549611
(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155564947
(E)-N-[6-[3-[(4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155565565
2-[benzenesulfonyl(ethyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 2991744
3-[4-(ethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 3161025
(E)-6-Pyridin-3-yl-6-{4-[2-(4-trifluoromethyl-benzenesulfonylamino)-ethyl]-phenyl}-hex-5-enoic acid
CID 10075294
3-{3-Pyridin-3-ylmethyl-5-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-propionic acid
CID 10670672
N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]pyridine-4-carboxamide
CID 130431455
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]pyridine-4-carboxamide
CID 130431478

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid (CID 11754856) is 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid is Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\C(=O)NCC(=O)O)c3cccnc3)cc2)cc1.
What is the InChIKey of 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid?
The InChIKey is NSSWDSHYFAAKHJ-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-18-4-10-22(11-5-18)34(32,33)28-14-12-19-6-8-20(9-7-19)23(21-3-2-13-26-16-21)15-24(29)27-17-25(30)31/h2-11,13,15-16,28H,12,14,17H2,1H3,(H,27,29)(H,30,31)/b23-15+.
What are the key properties of 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid?
2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid has a molecular weight of 479.56 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 11754856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).