N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

C31H35F3N2O5S — CID 69143587

About N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 69143587) has the molecular formula C31H35F3N2O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
• PubChem CID: 69143587
• Molecular Formula: C31H35F3N2O5S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.22
• IUPAC Name: N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
• SMILES: CCCC1(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(CCc2ccccc2)OCC(=O)C1O
• InChI: InChI=1S/C31H35F3N2O5S/c1-3-17-30(27(41-20-26(37)29(30)38)15-13-21-9-6-5-7-10-21)25(4-2)22-11-8-12-24(18-22)36-42(39,40)28-16-14-23(19-35-28)31(32,33)34/h5-12,14,16,18-19,25,27,29,36,38H,3-4,13,15,17,20H2,1-2H3
• InChIKey: RNZPQCDLPRNZBE-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?

The IUPAC name of N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 69143587) is N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

What is the SMILES notation for N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?

The canonical SMILES for N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(CCc2ccccc2)OCC(=O)C1O.

What is the InChIKey of N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?

The InChIKey is RNZPQCDLPRNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O5S/c1-3-17-30(27(41-20-26(37)29(30)38)15-13-21-9-6-5-7-10-21)25(4-2)22-11-8-12-24(18-22)36-42(39,40)28-16-14-23(19-35-28)31(32,33)34/h5-12,14,16,18-19,25,27,29,36,38H,3-4,13,15,17,20H2,1-2H3.

What are the key properties of N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?

N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 604.69 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 69143587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).