(2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

C31H32ClF3N3O9S+ — CID 87396659

About (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87396659) has the molecular formula C31H32ClF3N3O9S+ and a molecular weight of 715.12 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87396659
• Molecular Formula: C31H32ClF3N3O9S+
• Molecular Weight: 715.12 g/mol
• Exact Mass: 714.15
• IUPAC Name: (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](O)C[N+]1(C)C1(c2c(OC)cccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
• InChI: InChI=1S/C31H31ClF3N3O9S/c1-36-28(40)22-14-18(39)16-38(22,2)30(27-23(45-4)7-6-8-24(27)46-5)20-13-17(32)9-11-21(20)37(29(30)41)48(42,43)26-12-10-19(44-3)15-25(26)47-31(33,34)35/h6-13,15,18,22,39H,14,16H2,1-5H3/p+1/t18-,22+,30?,38?/m1/s1
• InChIKey: XQWCGMKNJUGWGG-XUNGZKAESA-O
• XLogP: 3.57
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.12
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87396659) is (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)C[N+]1(C)C1(c2c(OC)cccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21.

What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is XQWCGMKNJUGWGG-XUNGZKAESA-O. The full InChI is InChI=1S/C31H31ClF3N3O9S/c1-36-28(40)22-14-18(39)16-38(22,2)30(27-23(45-4)7-6-8-24(27)46-5)20-13-17(32)9-11-21(20)37(29(30)41)48(42,43)26-12-10-19(44-3)15-25(26)47-31(33,34)35/h6-13,15,18,22,39H,14,16H2,1-5H3/p+1/t18-,22+,30?,38?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

(2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 715.12 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87396659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).