4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline

C12H16FN3O2S — CID 114812059

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline
SMILESCC(C)NS(=O)(=O)Nc1ccc(C#CCN)cc1F
InChIInChI=1S/C12H16FN3O2S/c1-9(2)15-19(17,18)16-12-6-5-10(4-3-7-14)8-11(12)13/h5-6,8-9,15-16H,7,14H2,1-2H3
InChIKeyIFCSNQDHNAUIAU-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.79
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline (PubChem CID 114812059) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline
PubChem CID114812059
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline
SMILESCC(C)NS(=O)(=O)Nc1ccc(C#CCN)cc1F
InChIInChI=1S/C12H16FN3O2S/c1-9(2)15-19(17,18)16-12-6-5-10(4-3-7-14)8-11(12)13/h5-6,8-9,15-16H,7,14H2,1-2H3
InChIKeyIFCSNQDHNAUIAU-UHFFFAOYSA-N
XLogP0.79
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.79
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)-1-(dimethylsulfamoylamino)-2-fluorobenzene
CID 60813948
4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816399
2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114812041
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
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1H-pyrazole-4-sulfonamide
CID 60917439
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415554
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
CID 54922971

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline (CID 114812059) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline is CC(C)NS(=O)(=O)Nc1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline?
The InChIKey is IFCSNQDHNAUIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-9(2)15-19(17,18)16-12-6-5-10(4-3-7-14)8-11(12)13/h5-6,8-9,15-16H,7,14H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline has a molecular weight of 285.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline is sourced from PubChem (CID 114812059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).