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

C26H22F3N3O3S — CID 24760015

IUPACN-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccnc(-c3cccc(S(=O)(=O)NCCO)c3)c2)n1
InChIInChI=1S/C26H22F3N3O3S/c1-17-13-21(18-5-7-22(8-6-18)26(27,28)29)16-25(32-17)20-9-10-30-24(15-20)19-3-2-4-23(14-19)36(34,35)31-11-12-33/h2-10,13-16,31,33H,11-12H2,1H3
InChIKeyXGNYBFAVPVWSAU-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.08
Rot. Bonds7

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

N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 24760015) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
PubChem CID24760015
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC NameN-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccnc(-c3cccc(S(=O)(=O)NCCO)c3)c2)n1
InChIInChI=1S/C26H22F3N3O3S/c1-17-13-21(18-5-7-22(8-6-18)26(27,28)29)16-25(32-17)20-9-10-30-24(15-20)19-3-2-4-23(14-19)36(34,35)31-11-12-33/h2-10,13-16,31,33H,11-12H2,1H3
InChIKeyXGNYBFAVPVWSAU-UHFFFAOYSA-N
XLogP5.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (CID 24760015) is N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccnc(-c3cccc(S(=O)(=O)NCCO)c3)c2)n1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is XGNYBFAVPVWSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-17-13-21(18-5-7-22(8-6-18)26(27,28)29)16-25(32-17)20-9-10-30-24(15-20)19-3-2-4-23(14-19)36(34,35)31-11-12-33/h2-10,13-16,31,33H,11-12H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 513.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 24760015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).