N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide

C14H19FN2O3S — CID 63246262

IUPACN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCc1cc(C#CCN)ccc1F
InChIInChI=1S/C14H19FN2O3S/c1-2-20-8-9-21(18,19)17-11-13-10-12(4-3-7-16)5-6-14(13)15/h5-6,10,17H,2,7-9,11,16H2,1H3
InChIKeyFWXFFNOCYNNBLZ-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.59
Rot. Bonds7

About N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide

N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide (PubChem CID 63246262) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide
PubChem CID63246262
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCc1cc(C#CCN)ccc1F
InChIInChI=1S/C14H19FN2O3S/c1-2-20-8-9-21(18,19)17-11-13-10-12(4-3-7-16)5-6-14(13)15/h5-6,10,17H,2,7-9,11,16H2,1H3
InChIKeyFWXFFNOCYNNBLZ-UHFFFAOYSA-N
XLogP0.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide
CID 54966478
2-ethoxy-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide
CID 63246486
N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide
CID 63245940
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-ethoxyethanesulfonamide
CID 63246213
N-[(2,5-difluorophenyl)methyl]butane-1-sulfonamide
CID 110780977
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]cyclopropanecarboxamide
CID 54966575
3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970210
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246214
N-[(2,5-difluorophenyl)methyl]-2-(propylamino)ethanesulfonamide
CID 106065163
N-[(2-fluorophenyl)methyl]-2-(2-methoxyethoxy)ethanesulfonamide
CID 110409686
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
CID 60846049
4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
CID 114816553

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide (CID 63246262) is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NCc1cc(C#CCN)ccc1F.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide?
The InChIKey is FWXFFNOCYNNBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-2-20-8-9-21(18,19)17-11-13-10-12(4-3-7-16)5-6-14(13)15/h5-6,10,17H,2,7-9,11,16H2,1H3.
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide?
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide has a molecular weight of 314.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 63246262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).