(2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

C31H32F4N3O7S+ — CID 87396973

About (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87396973) has the molecular formula C31H32F4N3O7S+ and a molecular weight of 666.67 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87396973
• Molecular Formula: C31H32F4N3O7S+
• Molecular Weight: 666.67 g/mol
• Exact Mass: 666.19
• IUPAC Name: (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(C)cc21
• InChI: InChI=1S/C31H31F4N3O7S/c1-18-10-12-23-22(14-18)30(21-8-6-7-9-25(21)44-5,38(3)17-19(32)15-24(38)28(39)36-2)29(40)37(23)46(41,42)27-13-11-20(43-4)16-26(27)45-31(33,34)35/h6-14,16,19,24H,15,17H2,1-5H3/p+1/t19-,24+,30?,38?/m1/s1
• InChIKey: UNTOLYRJGFCIDR-BRLYYZCLSA-O
• XLogP: 4.19
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87396973) is (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(C)cc21.

What is the InChIKey of (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is UNTOLYRJGFCIDR-BRLYYZCLSA-O. The full InChI is InChI=1S/C31H31F4N3O7S/c1-18-10-12-23-22(14-18)30(21-8-6-7-9-25(21)44-5,38(3)17-19(32)15-24(38)28(39)36-2)29(40)37(23)46(41,42)27-13-11-20(43-4)16-26(27)45-31(33,34)35/h6-14,16,19,24H,15,17H2,1-5H3/p+1/t19-,24+,30?,38?/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

(2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 666.67 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-[3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-5-methyl-2-oxoindol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87396973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).