4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide

C14H21FN4O2S — CID 38021661

IUPAC4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide
SMILESCCCCCN1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1
InChIInChI=1S/C14H21FN4O2S/c1-2-3-4-9-19-10-16-14(17-11-19)18-22(20,21)13-7-5-12(15)6-8-13/h5-8H,2-4,9-11H2,1H3,(H2,16,17,18)
InChIKeyUBWCPQPAVBCPQE-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.47
Rot. Bonds6

About 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide

4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide (PubChem CID 38021661) has the molecular formula C14H21FN4O2S and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide
PubChem CID38021661
Molecular FormulaC14H21FN4O2S
Molecular Weight328.41 g/mol
Exact Mass328.14
IUPAC Name4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide
SMILESCCCCCN1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1
InChIInChI=1S/C14H21FN4O2S/c1-2-3-4-9-19-10-16-14(17-11-19)18-22(20,21)13-7-5-12(15)6-8-13/h5-8H,2-4,9-11H2,1H3,(H2,16,17,18)
InChIKeyUBWCPQPAVBCPQE-UHFFFAOYSA-N
XLogP1.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide (CID 38021661) is 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide is CCCCCN1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1.
What is the InChIKey of 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide?
The InChIKey is UBWCPQPAVBCPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O2S/c1-2-3-4-9-19-10-16-14(17-11-19)18-22(20,21)13-7-5-12(15)6-8-13/h5-8H,2-4,9-11H2,1H3,(H2,16,17,18).
What are the key properties of 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide?
4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide has a molecular weight of 328.41 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 38021661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).