[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

C17H13F4N5O2S — CID 53492340

IUPAC[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3C(F)(F)F)n2)c1
InChIInChI=1S/C17H13F4N5O2S/c18-11-4-5-13(14(7-11)17(19,20)21)15-23-9-24-16(26-15)25-12-3-1-2-10(6-12)8-29(22,27)28/h1-7,9H,8H2,(H2,22,27,28)(H,23,24,25,26)
InChIKeyVULQPUPDHXVINC-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.23
Rot. Bonds5

About [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 53492340) has the molecular formula C17H13F4N5O2S and a molecular weight of 427.38 g/mol. Its IUPAC name is [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID53492340
Molecular FormulaC17H13F4N5O2S
Molecular Weight427.38 g/mol
Exact Mass427.07
IUPAC Name[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3C(F)(F)F)n2)c1
InChIInChI=1S/C17H13F4N5O2S/c18-11-4-5-13(14(7-11)17(19,20)21)15-23-9-24-16(26-15)25-12-3-1-2-10(6-12)8-29(22,27)28/h1-7,9H,8H2,(H2,22,27,28)(H,23,24,25,26)
InChIKeyVULQPUPDHXVINC-UHFFFAOYSA-N
XLogP3.23
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (CID 53492340) is [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is NS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3C(F)(F)F)n2)c1.
What is the InChIKey of [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is VULQPUPDHXVINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N5O2S/c18-11-4-5-13(14(7-11)17(19,20)21)15-23-9-24-16(26-15)25-12-3-1-2-10(6-12)8-29(22,27)28/h1-7,9H,8H2,(H2,22,27,28)(H,23,24,25,26).
What are the key properties of [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 427.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 53492340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).