(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide

C23H23N3O5S — CID 108805887

IUPAC(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3coc4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C23H23N3O5S/c1-25-12-14-26(15-13-25)32(29,30)19-9-7-18(8-10-19)24-22(27)11-6-17-16-31-21-5-3-2-4-20(21)23(17)28/h2-11,16H,12-15H2,1H3,(H,24,27)/b11-6+
InChIKeyHLIMPKYVYGZPJY-IZZDOVSWSA-N
MW453.52 g/mol
LogP2.38
Rot. Bonds5

About (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108805887) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108805887
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3coc4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C23H23N3O5S/c1-25-12-14-26(15-13-25)32(29,30)19-9-7-18(8-10-19)24-22(27)11-6-17-16-31-21-5-3-2-4-20(21)23(17)28/h2-11,16H,12-15H2,1H3,(H,24,27)/b11-6+
InChIKeyHLIMPKYVYGZPJY-IZZDOVSWSA-N
XLogP2.38
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.38
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

(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040
(E)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794091
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802
(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794158
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108743714
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108745072
(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794087
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55414815
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108742529
(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 108794092
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 1108161
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108805887) is (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3coc4ccccc4c3=O)cc2)CC1.
What is the InChIKey of (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is HLIMPKYVYGZPJY-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-25-12-14-26(15-13-25)32(29,30)19-9-7-18(8-10-19)24-22(27)11-6-17-16-31-21-5-3-2-4-20(21)23(17)28/h2-11,16H,12-15H2,1H3,(H,24,27)/b11-6+.
What are the key properties of (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 453.52 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108805887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).