3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid

C15H22N2O5S — CID 167843901

IUPAC3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(NC(=O)C(C)(C)C(=O)O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H22N2O5S/c1-10(16-13(18)15(2,3)14(19)20)11-6-8-12(9-7-11)23(21,22)17(4)5/h6-10H,1-5H3,(H,16,18)(H,19,20)
InChIKeyOTXWZOVIGJHJQN-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.22
Rot. Bonds6

About 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid

3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 167843901) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID167843901
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(NC(=O)C(C)(C)C(=O)O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H22N2O5S/c1-10(16-13(18)15(2,3)14(19)20)11-6-8-12(9-7-11)23(21,22)17(4)5/h6-10H,1-5H3,(H,16,18)(H,19,20)
InChIKeyOTXWZOVIGJHJQN-UHFFFAOYSA-N
XLogP1.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743
4-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]butanamide
CID 119299114
3-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119741190
2-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylphenyl)acetamide
CID 120667680
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]nonanamide
CID 55893382
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 55894651
4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115676311
1-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119299101
7-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]heptanamide
CID 119741155
4-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methoxybutanamide
CID 120589757
2,3-dichloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]benzamide
CID 55894518
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid (CID 167843901) is 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid is CC(NC(=O)C(C)(C)C(=O)O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is OTXWZOVIGJHJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-10(16-13(18)15(2,3)14(19)20)11-6-8-12(9-7-11)23(21,22)17(4)5/h6-10H,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 167843901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).