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

C18H17N3O5S — CID 143170420

IUPAC2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid
SMILESCS(=O)(=O)N(Cc1ccc(C#N)cc1)Cc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C18H17N3O5S/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/h2-9H,11-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyIEQUQJPKUBGUMC-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.54
Rot. Bonds6

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

2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid (PubChem CID 143170420) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid
PubChem CID143170420
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid
SMILESCS(=O)(=O)N(Cc1ccc(C#N)cc1)Cc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C18H17N3O5S/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/h2-9H,11-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyIEQUQJPKUBGUMC-UHFFFAOYSA-N
XLogP1.54
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid 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-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane
CID 143170419
N-(4-cyanophenyl)-3-[methylsulfonyl(pyridin-4-ylmethyl)amino]propanamide
CID 113140134
N-(4-cyanophenyl)-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 113151892
2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100799942
N-(4-cyanophenyl)-2-[3-(dimethylamino)propyl-methylsulfonylamino]acetamide
CID 113150229
N-(4-cyanophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771370
2-[benzyl(methylsulfonyl)amino]-N-(3-cyanophenyl)acetamide
CID 99621516
N-(4-cyanophenyl)-3-[methylsulfonyl(pentyl)amino]propanamide
CID 113141371
N-(4-cyanophenyl)-2-hydroxyprop-2-enamide
CID 141009909
3-[benzyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 28792972
3-(4-cyano-N-methylsulfonylanilino)-N-(4-cyanophenyl)propanamide
CID 113147041
N-(4-cyanophenyl)-2-[methyl(2-methylsulfonylethyl)amino]acetamide
CID 78925005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid (CID 143170420) is 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid is 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?
The InChIKey is IEQUQJPKUBGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/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/h2-9H,11-12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid?
2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid has a molecular weight of 387.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 143170420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).