(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid

C18H20N2O6S — CID 2089032

IUPAC(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C\C(=O)O)cc(S(=O)(=O)NCCc2ccccn2)c1OC
InChIInChI=1S/C18H20N2O6S/c1-25-15-11-13(6-7-17(21)22)12-16(18(15)26-2)27(23,24)20-10-8-14-5-3-4-9-19-14/h3-7,9,11-12,20H,8,10H2,1-2H3,(H,21,22)/b7-6-
InChIKeyVJGDEFZKRQJWER-SREVYHEPSA-N
MW392.43 g/mol
LogP1.72
Rot. Bonds9

About (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid

(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 2089032) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID2089032
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C\C(=O)O)cc(S(=O)(=O)NCCc2ccccn2)c1OC
InChIInChI=1S/C18H20N2O6S/c1-25-15-11-13(6-7-17(21)22)12-16(18(15)26-2)27(23,24)20-10-8-14-5-3-4-9-19-14/h3-7,9,11-12,20H,8,10H2,1-2H3,(H,21,22)/b7-6-
InChIKeyVJGDEFZKRQJWER-SREVYHEPSA-N
XLogP1.72
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 25048330
methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
CID 47081370
(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
CID 2473312
5-methyl-4-(2-pyridin-2-ylethylsulfamoyl)furan-2-carboxylic acid
CID 62803786
(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2086855
(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid
CID 1278640
2-hydroxy-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 81241460
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939
(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 30284590
(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6216488
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 67019612
3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 4969110

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid (CID 2089032) is (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid is COc1cc(/C=C\C(=O)O)cc(S(=O)(=O)NCCc2ccccn2)c1OC.
What is the InChIKey of (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is VJGDEFZKRQJWER-SREVYHEPSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-25-15-11-13(6-7-17(21)22)12-16(18(15)26-2)27(23,24)20-10-8-14-5-3-4-9-19-14/h3-7,9,11-12,20H,8,10H2,1-2H3,(H,21,22)/b7-6-.
What are the key properties of (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid?
(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 392.43 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 2089032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).