3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide

C19H21IN2O5S — CID 54491467

IUPAC3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCc2ccc(I)c(S(N)(=O)=O)c2)c(OC)c1
InChIInChI=1S/C19H21IN2O5S/c1-26-15-6-4-14(17(12-15)27-2)5-8-19(23)22-10-9-13-3-7-16(20)18(11-13)28(21,24)25/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)(H2,21,24,25)
InChIKeyXWAHBDAAHCQSBP-UHFFFAOYSA-N
MW516.36 g/mol
LogP2.33
Rot. Bonds8

About 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide

3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 54491467) has the molecular formula C19H21IN2O5S and a molecular weight of 516.36 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID54491467
Molecular FormulaC19H21IN2O5S
Molecular Weight516.36 g/mol
Exact Mass516.02
IUPAC Name3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCc2ccc(I)c(S(N)(=O)=O)c2)c(OC)c1
InChIInChI=1S/C19H21IN2O5S/c1-26-15-6-4-14(17(12-15)27-2)5-8-19(23)22-10-9-13-3-7-16(20)18(11-13)28(21,24)25/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)(H2,21,24,25)
InChIKeyXWAHBDAAHCQSBP-UHFFFAOYSA-N
XLogP2.33
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethoxyphenyl)-N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]prop-2-enamide
CID 11304701
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(4-phenylmethoxy-3-sulfamoylphenyl)ethyl]prop-2-enamide
CID 18318624
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide
CID 121395814
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 42991733
(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
(E)-3-(2,5-dimethoxyphenyl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 51058064
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 76858477
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]acetamide
CID 71757647
3-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78781003

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide (CID 54491467) is 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide is COc1ccc(C=CC(=O)NCCc2ccc(I)c(S(N)(=O)=O)c2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is XWAHBDAAHCQSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O5S/c1-26-15-6-4-14(17(12-15)27-2)5-8-19(23)22-10-9-13-3-7-16(20)18(11-13)28(21,24)25/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)(H2,21,24,25).
What are the key properties of 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide?
3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 516.36 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-N-[2-(4-iodo-3-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 54491467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).