2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide

C18H14F4N4O2S — CID 90312662

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C18H14F4N4O2S/c1-24-29(27,28)16-7-12(18(20,21)22)3-5-14(16)10-2-4-13(15(19)6-10)11-8-25-17(23)26-9-11/h2-9,24H,1H3,(H2,23,25,26)
InChIKeyMVVXJGORMZRERR-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.46
Rot. Bonds4

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 90312662) has the molecular formula C18H14F4N4O2S and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID90312662
Molecular FormulaC18H14F4N4O2S
Molecular Weight426.40 g/mol
Exact Mass426.08
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C18H14F4N4O2S/c1-24-29(27,28)16-7-12(18(20,21)22)3-5-14(16)10-2-4-13(15(19)6-10)11-8-25-17(23)26-9-11/h2-9,24H,1H3,(H2,23,25,26)
InChIKeyMVVXJGORMZRERR-UHFFFAOYSA-N
XLogP3.46
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide (CID 90312662) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide is CNS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MVVXJGORMZRERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O2S/c1-24-29(27,28)16-7-12(18(20,21)22)3-5-14(16)10-2-4-13(15(19)6-10)11-8-25-17(23)26-9-11/h2-9,24H,1H3,(H2,23,25,26).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 426.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90312662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).