N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide

C31H24F3N3O2S — CID 24760150

IUPACN-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)n2)n1
InChIInChI=1S/C31H24F3N3O2S/c1-21-17-25(23-13-15-26(16-14-23)31(32,33)34)19-30(36-21)29-12-6-11-28(37-29)24-9-5-10-27(18-24)40(38,39)35-20-22-7-3-2-4-8-22/h2-19,35H,20H2,1H3
InChIKeyRVGUADNPIQNRJM-UHFFFAOYSA-N
MW559.61 g/mol
LogP7.28
Rot. Bonds7

About N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide

N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 24760150) has the molecular formula C31H24F3N3O2S and a molecular weight of 559.61 g/mol. Its IUPAC name is N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
PubChem CID24760150
Molecular FormulaC31H24F3N3O2S
Molecular Weight559.61 g/mol
Exact Mass559.15
IUPAC NameN-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)n2)n1
InChIInChI=1S/C31H24F3N3O2S/c1-21-17-25(23-13-15-26(16-14-23)31(32,33)34)19-30(36-21)29-12-6-11-28(37-29)24-9-5-10-27(18-24)40(38,39)35-20-22-7-3-2-4-8-22/h2-19,35H,20H2,1H3
InChIKeyRVGUADNPIQNRJM-UHFFFAOYSA-N
XLogP7.28
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (CID 24760150) is N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)n2)n1.
What is the InChIKey of N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is RVGUADNPIQNRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O2S/c1-21-17-25(23-13-15-26(16-14-23)31(32,33)34)19-30(36-21)29-12-6-11-28(37-29)24-9-5-10-27(18-24)40(38,39)35-20-22-7-3-2-4-8-22/h2-19,35H,20H2,1H3.
What are the key properties of N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 559.61 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 24760150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).