4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide

C14H19FN2O2S2 — CID 107652840

IUPAC4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C14H19FN2O2S2/c1-3-20-10-11(2)17-21(18,19)13-7-6-12(5-4-8-16)14(15)9-13/h6-7,9,11,17H,3,8,10,16H2,1-2H3
InChIKeyXWZZIKFECKERQA-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.56
Rot. Bonds6

About 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide (PubChem CID 107652840) has the molecular formula C14H19FN2O2S2 and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
PubChem CID107652840
Molecular FormulaC14H19FN2O2S2
Molecular Weight330.45 g/mol
Exact Mass330.09
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C14H19FN2O2S2/c1-3-20-10-11(2)17-21(18,19)13-7-6-12(5-4-8-16)14(15)9-13/h6-7,9,11,17H,3,8,10,16H2,1-2H3
InChIKeyXWZZIKFECKERQA-UHFFFAOYSA-N
XLogP1.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 107651964
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
CID 107652419
4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
CID 107652699
4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083429
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107652598
5-amino-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 113498915
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 107652863

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide (CID 107652840) is 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide is CCSCC(C)NS(=O)(=O)c1ccc(C#CCN)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide?
The InChIKey is XWZZIKFECKERQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S2/c1-3-20-10-11(2)17-21(18,19)13-7-6-12(5-4-8-16)14(15)9-13/h6-7,9,11,17H,3,8,10,16H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide has a molecular weight of 330.45 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 107652840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).