N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine

C22H15F3N4O2S — CID 21304989

IUPACN-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESO=S(=O)(c1ccccc1)c1cccc(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C22H15F3N4O2S/c23-22(24,25)19-13-20(29-21(28-19)15-6-5-11-26-14-15)27-16-7-4-10-18(12-16)32(30,31)17-8-2-1-3-9-17/h1-14H,(H,27,28,29)
InChIKeyUPRNETQVPSYJSL-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.13
Rot. Bonds5

About N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine

N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 21304989) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID21304989
Molecular FormulaC22H15F3N4O2S
Molecular Weight456.45 g/mol
Exact Mass456.09
IUPAC NameN-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESO=S(=O)(c1ccccc1)c1cccc(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C22H15F3N4O2S/c23-22(24,25)19-13-20(29-21(28-19)15-6-5-11-26-14-15)27-16-7-4-10-18(12-16)32(30,31)17-8-2-1-3-9-17/h1-14H,(H,27,28,29)
InChIKeyUPRNETQVPSYJSL-UHFFFAOYSA-N
XLogP5.13
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine (CID 21304989) is N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine is O=S(=O)(c1ccccc1)c1cccc(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1.
What is the InChIKey of N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is UPRNETQVPSYJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c23-22(24,25)19-13-20(29-21(28-19)15-6-5-11-26-14-15)27-16-7-4-10-18(12-16)32(30,31)17-8-2-1-3-9-17/h1-14H,(H,27,28,29).
What are the key properties of N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 456.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 21304989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).