N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide

C17H23FN4O2S — CID 38021678

IUPACN-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1=NCN(CCC2=CCCCC2)CN1)c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O2S/c18-15-6-8-16(9-7-15)25(23,24)21-17-19-12-22(13-20-17)11-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H2,19,20,21)
InChIKeyBYDYXXNPXSXXLQ-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.17
Rot. Bonds5

About N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide

N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide (PubChem CID 38021678) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide
PubChem CID38021678
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC NameN-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1=NCN(CCC2=CCCCC2)CN1)c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O2S/c18-15-6-8-16(9-7-15)25(23,24)21-17-19-12-22(13-20-17)11-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H2,19,20,21)
InChIKeyBYDYXXNPXSXXLQ-UHFFFAOYSA-N
XLogP2.17
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide (CID 38021678) is N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide is O=S(=O)(NC1=NCN(CCC2=CCCCC2)CN1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide?
The InChIKey is BYDYXXNPXSXXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c18-15-6-8-16(9-7-15)25(23,24)21-17-19-12-22(13-20-17)11-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H2,19,20,21).
What are the key properties of N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide?
N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide has a molecular weight of 366.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 38021678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).