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

C27H24F3N3O3S — CID 24760081

IUPACN-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1
InChIInChI=1S/C27H24F3N3O3S/c1-18-15-21(19-9-11-22(12-10-19)27(28,29)30)17-26(32-18)25-8-4-7-24(33-25)20-5-3-6-23(16-20)37(34,35)31-13-14-36-2/h3-12,15-17,31H,13-14H2,1-2H3
InChIKeySMGWYDGTDWKQME-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.73
Rot. Bonds8

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

N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 24760081) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
PubChem CID24760081
Molecular FormulaC27H24F3N3O3S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC NameN-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1
InChIInChI=1S/C27H24F3N3O3S/c1-18-15-21(19-9-11-22(12-10-19)27(28,29)30)17-26(32-18)25-8-4-7-24(33-25)20-5-3-6-23(16-20)37(34,35)31-13-14-36-2/h3-12,15-17,31H,13-14H2,1-2H3
InChIKeySMGWYDGTDWKQME-UHFFFAOYSA-N
XLogP5.73
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (CID 24760081) is N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is COCCNS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is SMGWYDGTDWKQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c1-18-15-21(19-9-11-22(12-10-19)27(28,29)30)17-26(32-18)25-8-4-7-24(33-25)20-5-3-6-23(16-20)37(34,35)31-13-14-36-2/h3-12,15-17,31H,13-14H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 527.57 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 24760081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).