2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline

C12H17N3O2S — CID 114812041

IUPAC2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
SMILESCC(C)NS(=O)(=O)Nc1ccccc1C#CCN
InChIInChI=1S/C12H17N3O2S/c1-10(2)14-18(16,17)15-12-8-4-3-6-11(12)7-5-9-13/h3-4,6,8,10,14-15H,9,13H2,1-2H3
InChIKeyBDVPRCKHEYVBCE-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.65
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline

2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline (PubChem CID 114812041) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
PubChem CID114812041
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
SMILESCC(C)NS(=O)(=O)Nc1ccccc1C#CCN
InChIInChI=1S/C12H17N3O2S/c1-10(2)14-18(16,17)15-12-8-4-3-6-11(12)7-5-9-13/h3-4,6,8,10,14-15H,9,13H2,1-2H3
InChIKeyBDVPRCKHEYVBCE-UHFFFAOYSA-N
XLogP0.65
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline (CID 114812041) is 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline is CC(C)NS(=O)(=O)Nc1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline?
The InChIKey is BDVPRCKHEYVBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-10(2)14-18(16,17)15-12-8-4-3-6-11(12)7-5-9-13/h3-4,6,8,10,14-15H,9,13H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline?
2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline has a molecular weight of 267.35 g/mol, XLogP of 0.65, 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-(propan-2-ylsulfamoyl)aniline is sourced from PubChem (CID 114812041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).