(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide

C19H16N2O5S — CID 108794092

IUPAC(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C19H16N2O5S/c20-27(24,25)15-8-5-13(6-9-15)11-21-18(22)10-7-14-12-26-17-4-2-1-3-16(17)19(14)23/h1-10,12H,11H2,(H,21,22)(H2,20,24,25)/b10-7+
InChIKeyCTAHSZWKCHQDSF-JXMROGBWSA-N
MW384.41 g/mol
LogP1.77
Rot. Bonds5

About (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide

(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide (PubChem CID 108794092) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
PubChem CID108794092
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C19H16N2O5S/c20-27(24,25)15-8-5-13(6-9-15)11-21-18(22)10-7-14-12-26-17-4-2-1-3-16(17)19(14)23/h1-10,12H,11H2,(H,21,22)(H2,20,24,25)/b10-7+
InChIKeyCTAHSZWKCHQDSF-JXMROGBWSA-N
XLogP1.77
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108745448
(E)-N-[(4-fluorophenyl)methyl]-3-(7-hydroxy-4-oxochromen-3-yl)prop-2-enamide
CID 71653137
(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805840
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108737693
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 3477779
(E)-N-(2-fluorophenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805868
(E)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108739801
(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794148
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805887

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide (CID 108794092) is (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide is NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The InChIKey is CTAHSZWKCHQDSF-JXMROGBWSA-N. The full InChI is InChI=1S/C19H16N2O5S/c20-27(24,25)15-8-5-13(6-9-15)11-21-18(22)10-7-14-12-26-17-4-2-1-3-16(17)19(14)23/h1-10,12H,11H2,(H,21,22)(H2,20,24,25)/b10-7+.
What are the key properties of (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide has a molecular weight of 384.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108794092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).