3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C18H17F3N8O2S — CID 134823726

IUPAC3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nccc(-c2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)c2)n1
InChIInChI=1S/C18H17F3N8O2S/c19-18(20,21)12-5-4-11(14(15(12)32(23,30)31)16-26-28-29-27-16)9-2-1-3-10(8-9)13-6-7-24-17(22)25-13/h1-8,16,26-29H,(H2,22,24,25)(H2,23,30,31)
InChIKeyPUDLTXSKJFWFAV-UHFFFAOYSA-N
MW466.45 g/mol
LogP1.17
Rot. Bonds4

About 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823726) has the molecular formula C18H17F3N8O2S and a molecular weight of 466.45 g/mol. Its IUPAC name is 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823726
Molecular FormulaC18H17F3N8O2S
Molecular Weight466.45 g/mol
Exact Mass466.11
IUPAC Name3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nccc(-c2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)c2)n1
InChIInChI=1S/C18H17F3N8O2S/c19-18(20,21)12-5-4-11(14(15(12)32(23,30)31)16-26-28-29-27-16)9-2-1-3-10(8-9)13-6-7-24-17(22)25-13/h1-8,16,26-29H,(H2,22,24,25)(H2,23,30,31)
InChIKeyPUDLTXSKJFWFAV-UHFFFAOYSA-N
XLogP1.17
TPSA160.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823726) is 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1nccc(-c2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)c2)n1.
What is the InChIKey of 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PUDLTXSKJFWFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N8O2S/c19-18(20,21)12-5-4-11(14(15(12)32(23,30)31)16-26-28-29-27-16)9-2-1-3-10(8-9)13-6-7-24-17(22)25-13/h1-8,16,26-29H,(H2,22,24,25)(H2,23,30,31).
What are the key properties of 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 466.45 g/mol, XLogP of 1.17, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminopyrimidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).