5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline

C14H21N3O2S — CID 114812083

IUPAC5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline
SMILESCc1ccc(C#CCN)cc1NS(=O)(=O)NC(C)(C)C
InChIInChI=1S/C14H21N3O2S/c1-11-7-8-12(6-5-9-15)10-13(11)16-20(18,19)17-14(2,3)4/h7-8,10,16-17H,9,15H2,1-4H3
InChIKeyWBFVLTWFDJSMOS-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.35
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline

5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline (PubChem CID 114812083) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline
PubChem CID114812083
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline
SMILESCc1ccc(C#CCN)cc1NS(=O)(=O)NC(C)(C)C
InChIInChI=1S/C14H21N3O2S/c1-11-7-8-12(6-5-9-15)10-13(11)16-20(18,19)17-14(2,3)4/h7-8,10,16-17H,9,15H2,1-4H3
InChIKeyWBFVLTWFDJSMOS-UHFFFAOYSA-N
XLogP1.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.35
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 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline (CID 114812083) is 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline is Cc1ccc(C#CCN)cc1NS(=O)(=O)NC(C)(C)C.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline?
The InChIKey is WBFVLTWFDJSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11-7-8-12(6-5-9-15)10-13(11)16-20(18,19)17-14(2,3)4/h7-8,10,16-17H,9,15H2,1-4H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline?
5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline has a molecular weight of 295.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline is sourced from PubChem (CID 114812083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).