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

C17H12F4N4O2S — CID 90313896

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(N)(=O)=O)cc2F)cn1
InChIInChI=1S/C17H12F4N4O2S/c18-14-5-9(1-3-12(14)10-7-24-16(22)25-8-10)13-4-2-11(17(19,20)21)6-15(13)28(23,26)27/h1-8H,(H2,22,24,25)(H2,23,26,27)
InChIKeyFQTMPICKFAJNQJ-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.20
Rot. Bonds3

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

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 90313896) has the molecular formula C17H12F4N4O2S and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID90313896
Molecular FormulaC17H12F4N4O2S
Molecular Weight412.37 g/mol
Exact Mass412.06
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(N)(=O)=O)cc2F)cn1
InChIInChI=1S/C17H12F4N4O2S/c18-14-5-9(1-3-12(14)10-7-24-16(22)25-8-10)13-4-2-11(17(19,20)21)6-15(13)28(23,26)27/h1-8H,(H2,22,24,25)(H2,23,26,27)
InChIKeyFQTMPICKFAJNQJ-UHFFFAOYSA-N
XLogP3.20
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.20
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]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide (CID 90313896) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide is Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(N)(=O)=O)cc2F)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FQTMPICKFAJNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O2S/c18-14-5-9(1-3-12(14)10-7-24-16(22)25-8-10)13-4-2-11(17(19,20)21)6-15(13)28(23,26)27/h1-8H,(H2,22,24,25)(H2,23,26,27).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 412.37 g/mol, XLogP of 3.20, 3 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]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90313896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).