N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

C31H33F3N2O5S — CID 91360245

About N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 91360245) has the molecular formula C31H33F3N2O5S and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
• PubChem CID: 91360245
• Molecular Formula: C31H33F3N2O5S
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.21
• IUPAC Name: N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
• SMILES: CCC[C@H]1CC(=O)C(C2(c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cn4)c3)OC2C)C(CCc2ccccc2)O1
• InChI: InChI=1S/C31H33F3N2O5S/c1-3-8-25-18-26(37)29(27(40-25)15-13-21-9-5-4-6-10-21)30(20(2)41-30)22-11-7-12-24(17-22)36-42(38,39)28-16-14-23(19-35-28)31(32,33)34/h4-7,9-12,14,16-17,19-20,25,27,29,36H,3,8,13,15,18H2,1-2H3/t20?,25-,27?,29?,30?/m0/s1
• InChIKey: MMLZMZUUFFEKRG-SJKATPDYSA-N
• XLogP: 6.29
• TPSA: 97.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?

The IUPAC name of N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 91360245) is N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

What is the SMILES notation for N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?

The canonical SMILES for N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCC[C@H]1CC(=O)C(C2(c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cn4)c3)OC2C)C(CCc2ccccc2)O1.

What is the InChIKey of N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?

The InChIKey is MMLZMZUUFFEKRG-SJKATPDYSA-N. The full InChI is InChI=1S/C31H33F3N2O5S/c1-3-8-25-18-26(37)29(27(40-25)15-13-21-9-5-4-6-10-21)30(20(2)41-30)22-11-7-12-24(17-22)36-42(38,39)28-16-14-23(19-35-28)31(32,33)34/h4-7,9-12,14,16-17,19-20,25,27,29,36H,3,8,13,15,18H2,1-2H3/t20?,25-,27?,29?,30?/m0/s1.

What are the key properties of N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?

N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 602.68 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-methyl-2-[(6S)-4-oxo-2-(2-phenylethyl)-6-propyloxan-3-yl]oxiran-2-yl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 91360245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).