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

C28H26F3N3O4S — CID 24760082

IUPACN-[2-(2-hydroxyethoxy)ethyl]-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)NCCOCCO)c3)n2)n1
InChIInChI=1S/C28H26F3N3O4S/c1-19-16-22(20-8-10-23(11-9-20)28(29,30)31)18-27(33-19)26-7-3-6-25(34-26)21-4-2-5-24(17-21)39(36,37)32-12-14-38-15-13-35/h2-11,16-18,32,35H,12-15H2,1H3
InChIKeyWIFAJQYTGQOEBK-UHFFFAOYSA-N
MW557.59 g/mol
LogP5.09
Rot. Bonds10

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

N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 24760082) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
PubChem CID24760082
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-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)NCCOCCO)c3)n2)n1
InChIInChI=1S/C28H26F3N3O4S/c1-19-16-22(20-8-10-23(11-9-20)28(29,30)31)18-27(33-19)26-7-3-6-25(34-26)21-4-2-5-24(17-21)39(36,37)32-12-14-38-15-13-35/h2-11,16-18,32,35H,12-15H2,1H3
InChIKeyWIFAJQYTGQOEBK-UHFFFAOYSA-N
XLogP5.09
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (CID 24760082) is N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-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)NCCOCCO)c3)n2)n1.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is WIFAJQYTGQOEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-19-16-22(20-8-10-23(11-9-20)28(29,30)31)18-27(33-19)26-7-3-6-25(34-26)21-4-2-5-24(17-21)39(36,37)32-12-14-38-15-13-35/h2-11,16-18,32,35H,12-15H2,1H3.
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 557.59 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 24760082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).