2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide

C25H19F4N3O2S — CID 90314096

IUPAC2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide
SMILESNc1ccc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H](c3ccccc3)C(F)(F)F)cc2F)cn1
InChIInChI=1S/C25H19F4N3O2S/c26-21-14-17(10-12-19(21)18-11-13-23(30)31-15-18)20-8-4-5-9-22(20)35(33,34)32-24(25(27,28)29)16-6-2-1-3-7-16/h1-15,24,32H,(H2,30,31)/t24-/m0/s1
InChIKeyUQJLPEJPXGDDRP-DEOSSOPVSA-N
MW501.51 g/mol
LogP5.72
Rot. Bonds6

About 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide

2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide (PubChem CID 90314096) has the molecular formula C25H19F4N3O2S and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide
PubChem CID90314096
Molecular FormulaC25H19F4N3O2S
Molecular Weight501.51 g/mol
Exact Mass501.11
IUPAC Name2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide
SMILESNc1ccc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H](c3ccccc3)C(F)(F)F)cc2F)cn1
InChIInChI=1S/C25H19F4N3O2S/c26-21-14-17(10-12-19(21)18-11-13-23(30)31-15-18)20-8-4-5-9-22(20)35(33,34)32-24(25(27,28)29)16-6-2-1-3-7-16/h1-15,24,32H,(H2,30,31)/t24-/m0/s1
InChIKeyUQJLPEJPXGDDRP-DEOSSOPVSA-N
XLogP5.72
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide (CID 90314096) is 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide is Nc1ccc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H](c3ccccc3)C(F)(F)F)cc2F)cn1.
What is the InChIKey of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide?
The InChIKey is UQJLPEJPXGDDRP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H19F4N3O2S/c26-21-14-17(10-12-19(21)18-11-13-23(30)31-15-18)20-8-4-5-9-22(20)35(33,34)32-24(25(27,28)29)16-6-2-1-3-7-16/h1-15,24,32H,(H2,30,31)/t24-/m0/s1.
What are the key properties of 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide?
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide has a molecular weight of 501.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 90314096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).