2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid

C20H20N2O6S — CID 73450139

IUPAC2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid
SMILESCOCOc1ccc(N(CC=Cc2cccc(C#N)c2)S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C20H20N2O6S/c1-27-15-28-19-9-7-18(8-10-19)22(29(25,26)14-20(23)24)11-3-6-16-4-2-5-17(12-16)13-21/h2-10,12H,11,14-15H2,1H3,(H,23,24)
InChIKeyJLQMESLGJUIQNN-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.48
Rot. Bonds10

About 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid

2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid (PubChem CID 73450139) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid
PubChem CID73450139
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid
SMILESCOCOc1ccc(N(CC=Cc2cccc(C#N)c2)S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C20H20N2O6S/c1-27-15-28-19-9-7-18(8-10-19)22(29(25,26)14-20(23)24)11-3-6-16-4-2-5-17(12-16)13-21/h2-10,12H,11,14-15H2,1H3,(H,23,24)
InChIKeyJLQMESLGJUIQNN-UHFFFAOYSA-N
XLogP2.48
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-chloro-4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidin-1-yl]acetate
CID 22181055
tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
CID 73450078
6-[3-(methoxymethoxy)phenyl]hex-5-enoic acid
CID 139922099
tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate
CID 90996289
N-[4-(3-cyanophenyl)but-3-enyl]acetamide
CID 170488372
3-but-1-enylbenzonitrile
CID 66844628
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 20581790
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile
CID 54540140
(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide
CID 91642737

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid (CID 73450139) is 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid is COCOc1ccc(N(CC=Cc2cccc(C#N)c2)S(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid?
The InChIKey is JLQMESLGJUIQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-27-15-28-19-9-7-18(8-10-19)22(29(25,26)14-20(23)24)11-3-6-16-4-2-5-17(12-16)13-21/h2-10,12H,11,14-15H2,1H3,(H,23,24).
What are the key properties of 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid?
2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid has a molecular weight of 416.46 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyanophenyl)prop-2-enyl-[4-(methoxymethoxy)phenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 73450139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).