ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate

C21H25NO6S — CID 71579305

IUPACethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H25NO6S/c1-5-28-21(24)19(15(3)23)20(16-8-10-17(27-4)11-9-16)22-29(25,26)18-12-6-14(2)7-13-18/h6-13,19-20,22H,5H2,1-4H3
InChIKeyVYGIMSCHPMYXJQ-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.79
Rot. Bonds9

About ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate

ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate (PubChem CID 71579305) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
PubChem CID71579305
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H25NO6S/c1-5-28-21(24)19(15(3)23)20(16-8-10-17(27-4)11-9-16)22-29(25,26)18-12-6-14(2)7-13-18/h6-13,19-20,22H,5H2,1-4H3
InChIKeyVYGIMSCHPMYXJQ-UHFFFAOYSA-N
XLogP2.79
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 11729901
CID 177388669
CID 177388669
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-N-octylpropanamide
CID 46371459
(3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 98363690
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate (CID 71579305) is ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate?
The InChIKey is VYGIMSCHPMYXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-5-28-21(24)19(15(3)23)20(16-8-10-17(27-4)11-9-16)22-29(25,26)18-12-6-14(2)7-13-18/h6-13,19-20,22H,5H2,1-4H3.
What are the key properties of ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate?
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate has a molecular weight of 419.50 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate is sourced from PubChem (CID 71579305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).