[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C22H25N3O7S — CID 55927542

IUPAC[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C22H25N3O7S/c1-14-4-8-17(12-19(14)33(23,29)30)25-21(27)13-32-22(28)15(2)24-20(26)11-7-16-5-9-18(31-3)10-6-16/h4-12,15H,13H2,1-3H3,(H,24,26)(H,25,27)(H2,23,29,30)/b11-7+/t15-/m0/s1
InChIKeyAUJMNJKCSCXBKJ-USYSOWRXSA-N
MW475.52 g/mol
LogP1.35
Rot. Bonds9

About [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 55927542) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID55927542
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C22H25N3O7S/c1-14-4-8-17(12-19(14)33(23,29)30)25-21(27)13-32-22(28)15(2)24-20(26)11-7-16-5-9-18(31-3)10-6-16/h4-12,15H,13H2,1-3H3,(H,24,26)(H,25,27)(H2,23,29,30)/b11-7+/t15-/m0/s1
InChIKeyAUJMNJKCSCXBKJ-USYSOWRXSA-N
XLogP1.35
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326489
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326763
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939927
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141198
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326576
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55935070
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9166572
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55365933
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55326556
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-phenoxypropanoate
CID 55366679

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 55927542) is [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is AUJMNJKCSCXBKJ-USYSOWRXSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-14-4-8-17(12-19(14)33(23,29)30)25-21(27)13-32-22(28)15(2)24-20(26)11-7-16-5-9-18(31-3)10-6-16/h4-12,15H,13H2,1-3H3,(H,24,26)(H,25,27)(H2,23,29,30)/b11-7+/t15-/m0/s1.
What are the key properties of [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 475.52 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 55927542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).