2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline

C14H21N3O2S — CID 114816500

IUPAC2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
SMILESCc1ccc(NS(=O)(=O)NCC(C)C)c(C#CCN)c1
InChIInChI=1S/C14H21N3O2S/c1-11(2)10-16-20(18,19)17-14-7-6-12(3)9-13(14)5-4-8-15/h6-7,9,11,16-17H,8,10,15H2,1-3H3
InChIKeyOFZJNCJRRRUPDK-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.21
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline

2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline (PubChem CID 114816500) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
PubChem CID114816500
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
SMILESCc1ccc(NS(=O)(=O)NCC(C)C)c(C#CCN)c1
InChIInChI=1S/C14H21N3O2S/c1-11(2)10-16-20(18,19)17-14-7-6-12(3)9-13(14)5-4-8-15/h6-7,9,11,16-17H,8,10,15H2,1-3H3
InChIKeyOFZJNCJRRRUPDK-UHFFFAOYSA-N
XLogP1.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.21
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

4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
CID 114812232
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816371
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide
CID 82766363
2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline
CID 114812037
2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114812041
2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60844140
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 60845321
3-amino-4-(2-methylpropylsulfamoylamino)phenol
CID 107697833
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
CID 60801034
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline (CID 114816500) is 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline is Cc1ccc(NS(=O)(=O)NCC(C)C)c(C#CCN)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline?
The InChIKey is OFZJNCJRRRUPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11(2)10-16-20(18,19)17-14-7-6-12(3)9-13(14)5-4-8-15/h6-7,9,11,16-17H,8,10,15H2,1-3H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline?
2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline has a molecular weight of 295.41 g/mol, XLogP of 1.21, 5 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)-4-methyl-N-(2-methylpropylsulfamoyl)aniline is sourced from PubChem (CID 114816500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).