4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide

C15H21FN2O2S — CID 107652598

IUPAC4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C15H21FN2O2S/c1-4-6-12(2)18(3)21(19,20)14-9-8-13(7-5-10-17)15(16)11-14/h8-9,11-12H,4,6,10,17H2,1-3H3
InChIKeyLNFOIQRYPHAGDY-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.95
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide

4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 107652598) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID107652598
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C15H21FN2O2S/c1-4-6-12(2)18(3)21(19,20)14-9-8-13(7-5-10-17)15(16)11-14/h8-9,11-12H,4,6,10,17H2,1-3H3
InChIKeyLNFOIQRYPHAGDY-UHFFFAOYSA-N
XLogP1.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.95
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)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725
4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
CID 107652699
4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
4-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107652736
4-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzenesulfonamide
CID 107652771
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
CID 107652419
3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
CID 107652358

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide (CID 107652598) is 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1ccc(C#CCN)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is LNFOIQRYPHAGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-4-6-12(2)18(3)21(19,20)14-9-8-13(7-5-10-17)15(16)11-14/h8-9,11-12H,4,6,10,17H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 312.41 g/mol, XLogP of 1.95, 5 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)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 107652598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).