N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide

C16H17FN4O2S — CID 86814918

IUPACN-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide
SMILESCC(NCCNS(=O)(=O)c1cccnc1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H17FN4O2S/c1-12(15-5-4-13(10-18)9-16(15)17)20-7-8-21-24(22,23)14-3-2-6-19-11-14/h2-6,9,11-12,20-21H,7-8H2,1H3
InChIKeyXVFXQROMYBZELN-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.72
Rot. Bonds7

About N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide

N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide (PubChem CID 86814918) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide
PubChem CID86814918
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC NameN-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide
SMILESCC(NCCNS(=O)(=O)c1cccnc1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H17FN4O2S/c1-12(15-5-4-13(10-18)9-16(15)17)20-7-8-21-24(22,23)14-3-2-6-19-11-14/h2-6,9,11-12,20-21H,7-8H2,1H3
InChIKeyXVFXQROMYBZELN-UHFFFAOYSA-N
XLogP1.72
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-3-(pyridin-3-ylsulfonylamino)propanamide
CID 43072375
N-(5-cyano-2-methylphenyl)pyridine-3-sulfonamide
CID 62105428
4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile
CID 86814917
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
N-propylpyridine-3-sulfonamide
CID 43258995
N-(4-cyano-2-pyridinyl)pyridine-3-sulfonamide
CID 86819051
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
N-(4-aminobutyl)pyridine-3-sulfonamide
CID 60893787
N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide
CID 75472062
(2S)-2-[3-(pyridin-3-ylsulfonylamino)propanoylamino]propanoic acid
CID 119943288
4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028645

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide (CID 86814918) is N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide is CC(NCCNS(=O)(=O)c1cccnc1)c1ccc(C#N)cc1F.
What is the InChIKey of N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide?
The InChIKey is XVFXQROMYBZELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-12(15-5-4-13(10-18)9-16(15)17)20-7-8-21-24(22,23)14-3-2-6-19-11-14/h2-6,9,11-12,20-21H,7-8H2,1H3.
What are the key properties of N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide?
N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide has a molecular weight of 348.40 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 86814918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).