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

C33H33ClF3N4O8S+ — CID 87397132

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

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87397132) has the molecular formula C33H33ClF3N4O8S+ and a molecular weight of 738.16 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87397132
• Molecular Formula: C33H33ClF3N4O8S+
• Molecular Weight: 738.16 g/mol
• Exact Mass: 737.17
• IUPAC Name: (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](OCC#N)C[N+]1(C)C1(c2cc(C)ccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
• InChI: InChI=1S/C33H32ClF3N4O8S/c1-19-6-10-27(47-5)24(14-19)32(41(3)18-22(48-13-12-38)16-26(41)30(42)39-2)23-15-20(34)7-9-25(23)40(31(32)43)50(44,45)29-11-8-21(46-4)17-28(29)49-33(35,36)37/h6-11,14-15,17,22,26H,13,16,18H2,1-5H3/p+1/t22-,26+,32?,41?/m1/s1
• InChIKey: VAORKPAJGINPTK-RPLBPORUSA-O
• XLogP: 4.42
• TPSA: 144.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.16
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87397132) is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](OCC#N)C[N+]1(C)C1(c2cc(C)ccc2OC)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-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is VAORKPAJGINPTK-RPLBPORUSA-O. The full InChI is InChI=1S/C33H32ClF3N4O8S/c1-19-6-10-27(47-5)24(14-19)32(41(3)18-22(48-13-12-38)16-26(41)30(42)39-2)23-15-20(34)7-9-25(23)40(31(32)43)50(44,45)29-11-8-21(46-4)17-28(29)49-33(35,36)37/h6-11,14-15,17,22,26H,13,16,18H2,1-5H3/p+1/t22-,26+,32?,41?/m1/s1.

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

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 738.16 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-(cyanomethoxy)-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87397132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).