3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C19H22N2O6S — CID 4969110

IUPAC3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1cc(C=CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H22N2O6S/c1-4-21(13-14-7-9-20-10-8-14)28(24,25)17-12-15(5-6-18(22)23)11-16(26-2)19(17)27-3/h5-12H,4,13H2,1-3H3,(H,22,23)
InChIKeyOAZOWNIZYIYPCK-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.41
Rot. Bonds9

About 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 4969110) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID4969110
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1cc(C=CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H22N2O6S/c1-4-21(13-14-7-9-20-10-8-14)28(24,25)17-12-15(5-6-18(22)23)11-16(26-2)19(17)27-3/h5-12H,4,13H2,1-3H3,(H,22,23)
InChIKeyOAZOWNIZYIYPCK-UHFFFAOYSA-N
XLogP2.41
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 73399082
(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6216488
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160655
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 2089032
(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid
CID 82580109
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
4-bromo-N-ethyl-2-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 116528266
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
2,4-dichloro-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 23988205
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 4969110) is 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is CCN(Cc1ccncc1)S(=O)(=O)c1cc(C=CC(=O)O)cc(OC)c1OC.
What is the InChIKey of 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is OAZOWNIZYIYPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-21(13-14-7-9-20-10-8-14)28(24,25)17-12-15(5-6-18(22)23)11-16(26-2)19(17)27-3/h5-12H,4,13H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 406.46 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4969110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).