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

C14H21FN4O2S — CID 38021667

IUPAC4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
SMILESCC(C)CCN1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1
InChIInChI=1S/C14H21FN4O2S/c1-11(2)7-8-19-9-16-14(17-10-19)18-22(20,21)13-5-3-12(15)4-6-13/h3-6,11H,7-10H2,1-2H3,(H2,16,17,18)
InChIKeyHDDRGDNGXWFFNB-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.33
Rot. Bonds5

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

4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide (PubChem CID 38021667) has the molecular formula C14H21FN4O2S and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
PubChem CID38021667
Molecular FormulaC14H21FN4O2S
Molecular Weight328.41 g/mol
Exact Mass328.14
IUPAC Name4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
SMILESCC(C)CCN1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1
InChIInChI=1S/C14H21FN4O2S/c1-11(2)7-8-19-9-16-14(17-10-19)18-22(20,21)13-5-3-12(15)4-6-13/h3-6,11H,7-10H2,1-2H3,(H2,16,17,18)
InChIKeyHDDRGDNGXWFFNB-UHFFFAOYSA-N
XLogP1.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide (CID 38021667) is 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide is CC(C)CCN1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1.
What is the InChIKey of 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide?
The InChIKey is HDDRGDNGXWFFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O2S/c1-11(2)7-8-19-9-16-14(17-10-19)18-22(20,21)13-5-3-12(15)4-6-13/h3-6,11H,7-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide?
4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide has a molecular weight of 328.41 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(3-methylbutyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 38021667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).