4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide

C21H25F3N4O3S — CID 68508888

IUPAC4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
SMILESCOCCC1(C(F)(F)F)C=CC(c2ccc(S(=O)(=O)NC(C)(C)c3cn[nH]n3)cc2)C=C1
InChIInChI=1S/C21H25F3N4O3S/c1-19(2,18-14-25-28-26-18)27-32(29,30)17-6-4-15(5-7-17)16-8-10-20(11-9-16,12-13-31-3)21(22,23)24/h4-11,14,16,27H,12-13H2,1-3H3,(H,25,26,28)
InChIKeyUFVKLICGQKLXCX-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.81
Rot. Bonds8

About 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide

4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide (PubChem CID 68508888) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
PubChem CID68508888
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
SMILESCOCCC1(C(F)(F)F)C=CC(c2ccc(S(=O)(=O)NC(C)(C)c3cn[nH]n3)cc2)C=C1
InChIInChI=1S/C21H25F3N4O3S/c1-19(2,18-14-25-28-26-18)27-32(29,30)17-6-4-15(5-7-17)16-8-10-20(11-9-16,12-13-31-3)21(22,23)24/h4-11,14,16,27H,12-13H2,1-3H3,(H,25,26,28)
InChIKeyUFVKLICGQKLXCX-UHFFFAOYSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide (CID 68508888) is 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide is COCCC1(C(F)(F)F)C=CC(c2ccc(S(=O)(=O)NC(C)(C)c3cn[nH]n3)cc2)C=C1.
What is the InChIKey of 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is UFVKLICGQKLXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-19(2,18-14-25-28-26-18)27-32(29,30)17-6-4-15(5-7-17)16-8-10-20(11-9-16,12-13-31-3)21(22,23)24/h4-11,14,16,27H,12-13H2,1-3H3,(H,25,26,28).
What are the key properties of 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 470.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 68508888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).