2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane

C20H23N3O6S — CID 143170419

IUPAC2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane
SMILESCOC.CS(=O)(=O)N(Cc1ccc(C#N)cc1)Cc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C18H17N3O5S.C2H6O/c1-27(25,26)21(11-14-4-2-13(10-19)3-5-14)12-15-6-8-16(9-7-15)20-17(22)18(23)24;1-3-2/h2-9H,11-12H2,1H3,(H,20,22)(H,23,24);1-2H3
InChIKeyVWIVJPNOMUZGHE-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane

2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane (PubChem CID 143170419) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane.

Molecular Properties

Compound Name2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane
PubChem CID143170419
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane
SMILESCOC.CS(=O)(=O)N(Cc1ccc(C#N)cc1)Cc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C18H17N3O5S.C2H6O/c1-27(25,26)21(11-14-4-2-13(10-19)3-5-14)12-15-6-8-16(9-7-15)20-17(22)18(23)24;1-3-2/h2-9H,11-12H2,1H3,(H,20,22)(H,23,24);1-2H3
InChIKeyVWIVJPNOMUZGHE-UHFFFAOYSA-N
XLogP1.81
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-Cyanophenyl)ethynyl]anilino]-2-oxo-acetic acid
CID 156021901
N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1288465
methyl N-(4-cyanophenyl)-N-(methylsulfonyl)glycinate
CID 50851010
[2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397941
[2-(2-Cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848955
[2-(3-Cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848962
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508168
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508172
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508401
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508405
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508418
[2-(2-fluoroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508447

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane?
The IUPAC name of 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane (CID 143170419) is 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane.
What is the SMILES notation for 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane?
The canonical SMILES for 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane is COC.CS(=O)(=O)N(Cc1ccc(C#N)cc1)Cc1ccc(NC(=O)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane?
The InChIKey is VWIVJPNOMUZGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S.C2H6O/c1-27(25,26)21(11-14-4-2-13(10-19)3-5-14)12-15-6-8-16(9-7-15)20-17(22)18(23)24;1-3-2/h2-9H,11-12H2,1H3,(H,20,22)(H,23,24);1-2H3.
What are the key properties of 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane?
2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane has a molecular weight of 433.49 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane is sourced from PubChem (CID 143170419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).