4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide

C14H19FN2O2S — CID 116529416

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2O2S/c1-11(2)10-17(3)20(18,19)14-7-6-12(5-4-8-16)9-13(14)15/h6-7,9,11H,8,10,16H2,1-3H3
InChIKeyLIGAGQQIIDEENI-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.41
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 116529416) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID116529416
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2O2S/c1-11(2)10-17(3)20(18,19)14-7-6-12(5-4-8-16)9-13(14)15/h6-7,9,11H,8,10,16H2,1-3H3
InChIKeyLIGAGQQIIDEENI-UHFFFAOYSA-N
XLogP1.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
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-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 116529526
4-(3-aminoprop-1-ynyl)-N-(1-cyclopropylethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 116529347
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 116529206
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 116529080
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 116529477
4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
CID 60813948
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 116529228

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 116529416) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C)S(=O)(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is LIGAGQQIIDEENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-11(2)10-17(3)20(18,19)14-7-6-12(5-4-8-16)9-13(14)15/h6-7,9,11H,8,10,16H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 298.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 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-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 116529416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).