N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide

C31H29F3N2O3S — CID 123215582

About N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide

N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide (PubChem CID 123215582) has the molecular formula C31H29F3N2O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide
• PubChem CID: 123215582
• Molecular Formula: C31H29F3N2O3S
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.19
• IUPAC Name: N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide
• SMILES: Cc1ccc(COCCNC(c2ccccc2)C(NS(=O)(=O)c2c#cccc2C(F)(F)F)c2ccccc2)cc1
• InChI: InChI=1S/C31H29F3N2O3S/c1-23-16-18-24(19-17-23)22-39-21-20-35-29(25-10-4-2-5-11-25)30(26-12-6-3-7-13-26)36-40(37,38)28-15-9-8-14-27(28)31(32,33)34/h2-8,10-14,16-19,29-30,35-36H,20-22H2,1H3
• InChIKey: BWGKCOGVTZKDGX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide?

The IUPAC name of N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide (CID 123215582) is N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide.

What is the SMILES notation for N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide?

The canonical SMILES for N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide is Cc1ccc(COCCNC(c2ccccc2)C(NS(=O)(=O)c2c#cccc2C(F)(F)F)c2ccccc2)cc1.

What is the InChIKey of N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide?

The InChIKey is BWGKCOGVTZKDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O3S/c1-23-16-18-24(19-17-23)22-39-21-20-35-29(25-10-4-2-5-11-25)30(26-12-6-3-7-13-26)36-40(37,38)28-15-9-8-14-27(28)31(32,33)34/h2-8,10-14,16-19,29-30,35-36H,20-22H2,1H3.

What are the key properties of N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide?

N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide has a molecular weight of 566.65 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)cyclohexa-1,3-dien-5-yne-1-sulfonamide is sourced from PubChem (CID 123215582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).