2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline

C11H15N3O2S — CID 114812037

IUPAC2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline
SMILESCCNS(=O)(=O)Nc1ccccc1C#CCN
InChIInChI=1S/C11H15N3O2S/c1-2-13-17(15,16)14-11-8-4-3-6-10(11)7-5-9-12/h3-4,6,8,13-14H,2,9,12H2,1H3
InChIKeyTXEHXXCYFGUZMG-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.26
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline

2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline (PubChem CID 114812037) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline
PubChem CID114812037
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline
SMILESCCNS(=O)(=O)Nc1ccccc1C#CCN
InChIInChI=1S/C11H15N3O2S/c1-2-13-17(15,16)14-11-8-4-3-6-10(11)7-5-9-12/h3-4,6,8,13-14H,2,9,12H2,1H3
InChIKeyTXEHXXCYFGUZMG-UHFFFAOYSA-N
XLogP0.26
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114812041
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816371
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61457466
2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
CID 114812221
2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816500
N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 62375470
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
CID 54966428
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-propylpentanamide
CID 82987618
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-methylpiperidine-1-sulfonamide
CID 60814619
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-ethylbutanamide
CID 60804807
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
5-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)-1,3-thiazol-2-amine
CID 114812032

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline (CID 114812037) is 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline is CCNS(=O)(=O)Nc1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline?
The InChIKey is TXEHXXCYFGUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-13-17(15,16)14-11-8-4-3-6-10(11)7-5-9-12/h3-4,6,8,13-14H,2,9,12H2,1H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline?
2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline has a molecular weight of 253.33 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline is sourced from PubChem (CID 114812037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).