N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide

C26H30F4N2O3S — CID 170345319

About N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide

N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide (PubChem CID 170345319) has the molecular formula C26H30F4N2O3S and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide
• PubChem CID: 170345319
• Molecular Formula: C26H30F4N2O3S
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.19
• IUPAC Name: N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide
• SMILES: C[C@@H](NS(=O)(=O)C1CCOC1)c1cn(CC(C)(C)C)c2cc(-c3ccccc3C(F)(F)F)c(F)cc12
• InChI: InChI=1S/C26H30F4N2O3S/c1-16(31-36(33,34)17-9-10-35-14-17)21-13-32(15-25(2,3)4)24-12-19(23(27)11-20(21)24)18-7-5-6-8-22(18)26(28,29)30/h5-8,11-13,16-17,31H,9-10,14-15H2,1-4H3/t16-,17?/m1/s1
• InChIKey: AVLLCCDQMWMATQ-TZHYSIJRSA-N
• XLogP: 6.28
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide?

The IUPAC name of N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide (CID 170345319) is N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide.

What is the SMILES notation for N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide?

The canonical SMILES for N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide is C[C@@H](NS(=O)(=O)C1CCOC1)c1cn(CC(C)(C)C)c2cc(-c3ccccc3C(F)(F)F)c(F)cc12.

What is the InChIKey of N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide?

The InChIKey is AVLLCCDQMWMATQ-TZHYSIJRSA-N. The full InChI is InChI=1S/C26H30F4N2O3S/c1-16(31-36(33,34)17-9-10-35-14-17)21-13-32(15-25(2,3)4)24-12-19(23(27)11-20(21)24)18-7-5-6-8-22(18)26(28,29)30/h5-8,11-13,16-17,31H,9-10,14-15H2,1-4H3/t16-,17?/m1/s1.

What are the key properties of N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide?

N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide has a molecular weight of 526.60 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]oxolane-3-sulfonamide is sourced from PubChem (CID 170345319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).