4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine

C18H12F2N4O2S — CID 118737104

IUPAC4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccc(F)cc3F)c3ccccc23)n1
InChIInChI=1S/C18H12F2N4O2S/c19-11-5-6-17(14(20)9-11)27(25,26)24-10-13(12-3-1-2-4-16(12)24)15-7-8-22-18(21)23-15/h1-10H,(H2,21,22,23)
InChIKeyFEFDYGPAGGZJPT-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.20
Rot. Bonds3

About 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine

4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737104) has the molecular formula C18H12F2N4O2S and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737104
Molecular FormulaC18H12F2N4O2S
Molecular Weight386.38 g/mol
Exact Mass386.06
IUPAC Name4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccc(F)cc3F)c3ccccc23)n1
InChIInChI=1S/C18H12F2N4O2S/c19-11-5-6-17(14(20)9-11)27(25,26)24-10-13(12-3-1-2-4-16(12)24)15-7-8-22-18(21)23-15/h1-10H,(H2,21,22,23)
InChIKeyFEFDYGPAGGZJPT-UHFFFAOYSA-N
XLogP3.20
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737104) is 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2cn(S(=O)(=O)c3ccc(F)cc3F)c3ccccc23)n1.
What is the InChIKey of 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is FEFDYGPAGGZJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O2S/c19-11-5-6-17(14(20)9-11)27(25,26)24-10-13(12-3-1-2-4-16(12)24)15-7-8-22-18(21)23-15/h1-10H,(H2,21,22,23).
What are the key properties of 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 386.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).