2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid

C13H16N2O4S — CID 79273074

IUPAC2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid
SMILESC#CCN(CC(=O)O)c1ccc(S(=O)(=O)NCC)cc1
InChIInChI=1S/C13H16N2O4S/c1-3-9-15(10-13(16)17)11-5-7-12(8-6-11)20(18,19)14-4-2/h1,5-8,14H,4,9-10H2,2H3,(H,16,17)
InChIKeyOGRRKBBTCCPQCJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.51
Rot. Bonds7

About 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid

2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid (PubChem CID 79273074) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid
PubChem CID79273074
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid
SMILESC#CCN(CC(=O)O)c1ccc(S(=O)(=O)NCC)cc1
InChIInChI=1S/C13H16N2O4S/c1-3-9-15(10-13(16)17)11-5-7-12(8-6-11)20(18,19)14-4-2/h1,5-8,14H,4,9-10H2,2H3,(H,16,17)
InChIKeyOGRRKBBTCCPQCJ-UHFFFAOYSA-N
XLogP0.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic 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-[N-(carboxymethyl)-4-(ethylsulfamoyl)anilino]acetic acid
CID 63644748
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
4-[4-(ethylsulfamoyl)anilino]-4-oxobutanoic acid
CID 60941281
2-[ethyl-[5-(ethylsulfamoyl)-2-methylbenzoyl]amino]acetic acid
CID 119206509
methyl 2-[4-(ethylsulfamoyl)-N-propan-2-ylanilino]acetate
CID 62007235
N-ethyl-4-hydroxybenzenesulfonamide
CID 43135494
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79273384
2-[benzyl-[2-[4-(ethylsulfamoyl)phenyl]acetyl]amino]acetic acid
CID 120517921
2-[[4-(ethylsulfamoyl)benzoyl]amino]acetic acid
CID 16768249
5-[4-(ethylsulfamoyl)anilino]-5-oxopentanoic acid
CID 60941283
2-[4-(cyanomethylsulfonyl)-N-ethylanilino]acetic acid
CID 18972347

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid?
The IUPAC name of 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid (CID 79273074) is 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid.
What is the SMILES notation for 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid?
The canonical SMILES for 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid is C#CCN(CC(=O)O)c1ccc(S(=O)(=O)NCC)cc1.
What is the InChIKey of 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid?
The InChIKey is OGRRKBBTCCPQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-9-15(10-13(16)17)11-5-7-12(8-6-11)20(18,19)14-4-2/h1,5-8,14H,4,9-10H2,2H3,(H,16,17).
What are the key properties of 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid?
2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid is sourced from PubChem (CID 79273074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).