(Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid

C21H23NO6S — CID 6446294

IUPAC(Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid
SMILESCN(C/C(=C/C(=O)O)C(=O)OCc1ccc(S(C)(=O)=O)cc1)Cc1ccccc1
InChIInChI=1S/C21H23NO6S/c1-22(13-16-6-4-3-5-7-16)14-18(12-20(23)24)21(25)28-15-17-8-10-19(11-9-17)29(2,26)27/h3-12H,13-15H2,1-2H3,(H,23,24)/b18-12-
InChIKeyMJMPZUYDSUNVII-PDGQHHTCSA-N
MW417.48 g/mol
LogP2.28
Rot. Bonds9

About (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid

(Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 6446294) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid
PubChem CID6446294
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid
SMILESCN(C/C(=C/C(=O)O)C(=O)OCc1ccc(S(C)(=O)=O)cc1)Cc1ccccc1
InChIInChI=1S/C21H23NO6S/c1-22(13-16-6-4-3-5-7-16)14-18(12-20(23)24)21(25)28-15-17-8-10-19(11-9-17)29(2,26)27/h3-12H,13-15H2,1-2H3,(H,23,24)/b18-12-
InChIKeyMJMPZUYDSUNVII-PDGQHHTCSA-N
XLogP2.28
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.28
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

2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71575453
2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71575548
2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71575121
[3-(Dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride
CID 20788697
[3-(Dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride
CID 45114049
1-[(4-Methylsulfonylphenyl)methyl]-4-phenylmethoxypyridin-2-one
CID 22050320
3-[2-[4-(Benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
CID 56599119
6-[6-(2-Methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate
CID 57287145
benzyl (2Z,4E)-2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate
CID 57943952
Benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate
CID 76653738
benzyl N-ethyl-N-[(3-methylsulfonylphenyl)methyl]carbamate
CID 123620465
Benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate
CID 123678547

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid (CID 6446294) is (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid is CN(C/C(=C/C(=O)O)C(=O)OCc1ccc(S(C)(=O)=O)cc1)Cc1ccccc1.
What is the InChIKey of (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is MJMPZUYDSUNVII-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-22(13-16-6-4-3-5-7-16)14-18(12-20(23)24)21(25)28-15-17-8-10-19(11-9-17)29(2,26)27/h3-12H,13-15H2,1-2H3,(H,23,24)/b18-12-.
What are the key properties of (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid?
(Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 417.48 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6446294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).