3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide

C21H15F3N4O2S — CID 71607916

IUPAC3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)c1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)14-10-8-13(9-11-14)19-17-6-1-2-7-18(17)20(28-27-19)26-15-4-3-5-16(12-15)31(25,29)30/h1-12H,(H,26,28)(H2,25,29,30)
InChIKeyQLLMBUSGLORSMJ-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.71
Rot. Bonds4

About 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide

3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide (PubChem CID 71607916) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide
PubChem CID71607916
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)c1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)14-10-8-13(9-11-14)19-17-6-1-2-7-18(17)20(28-27-19)26-15-4-3-5-16(12-15)31(25,29)30/h1-12H,(H,26,28)(H2,25,29,30)
InChIKeyQLLMBUSGLORSMJ-UHFFFAOYSA-N
XLogP4.71
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide (CID 71607916) is 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)c1.
What is the InChIKey of 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide?
The InChIKey is QLLMBUSGLORSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)14-10-8-13(9-11-14)19-17-6-1-2-7-18(17)20(28-27-19)26-15-4-3-5-16(12-15)31(25,29)30/h1-12H,(H,26,28)(H2,25,29,30).
What are the key properties of 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide?
3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide has a molecular weight of 444.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71607916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).