methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate

C21H25NO6S — CID 10971829

IUPACmethyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)N(CCS(=O)(=O)Cc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C21H25NO6S/c1-16(23)20(21(24)28-3)22(18-9-11-19(27-2)12-10-18)13-14-29(25,26)15-17-7-5-4-6-8-17/h4-12,20H,13-15H2,1-3H3
InChIKeyFPSAKAIFNAIOQZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.25
Rot. Bonds10

About methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate

methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate (PubChem CID 10971829) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate
PubChem CID10971829
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Namemethyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)N(CCS(=O)(=O)Cc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C21H25NO6S/c1-16(23)20(21(24)28-3)22(18-9-11-19(27-2)12-10-18)13-14-29(25,26)15-17-7-5-4-6-8-17/h4-12,20H,13-15H2,1-3H3
InChIKeyFPSAKAIFNAIOQZ-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 113060725
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CID 51249152
benzyl N-amino-N-[6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate
CID 22475449
3-[4-methoxy-N-(2-phenylethyl)anilino]propanamide
CID 16576333
[1-methoxy-3-[4-methoxy-N-(2-phenylethyl)anilino]-1,3-dioxopropan-2-yl]iminoazanide
CID 10021089
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate
CID 169324705
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
3-benzylsulfonylpropanamide;hydrochloride
CID 142652348
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2-methylpropyl)acetamide
CID 2249335
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate?
The IUPAC name of methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate (CID 10971829) is methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate?
The canonical SMILES for methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate is COC(=O)C(C(C)=O)N(CCS(=O)(=O)Cc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate?
The InChIKey is FPSAKAIFNAIOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-16(23)20(21(24)28-3)22(18-9-11-19(27-2)12-10-18)13-14-29(25,26)15-17-7-5-4-6-8-17/h4-12,20H,13-15H2,1-3H3.
What are the key properties of methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate?
methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate has a molecular weight of 419.50 g/mol, XLogP of 2.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(2-benzylsulfonylethyl)-4-methoxyanilino]-3-oxobutanoate is sourced from PubChem (CID 10971829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).