N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide

C41H44FN9O5S4 — CID 157073768

About N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide

N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 157073768) has the molecular formula C41H44FN9O5S4 and a molecular weight of 890.13 g/mol. Its IUPAC name is N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 157073768
• Molecular Formula: C41H44FN9O5S4
• Molecular Weight: 890.13 g/mol
• Exact Mass: 889.23
• IUPAC Name: N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide
• SMILES: [H]/N=C1\[C@@H](N2CCC(C)CC2)CCN1c1ccc(S(=O)(=O)Nc2nc(C3CN([C@H]4CCN(c5ccc(S(=O)(=O)Nc6nccs6)cc5)C4=O)c4cc(F)c(C)cc43)cs2)cc1
• InChI: InChI=1S/C41H44FN9O5S4/c1-25-11-16-48(17-12-25)35-13-18-49(38(35)43)27-3-7-30(8-4-27)60(55,56)47-41-45-34(24-58-41)32-23-51(37-22-33(42)26(2)21-31(32)37)36-14-19-50(39(36)52)28-5-9-29(10-6-28)59(53,54)46-40-44-15-20-57-40/h3-10,15,20-22,24-25,32,35-36,43H,11-14,16-19,23H2,1-2H3,(H,44,46)(H,45,47)/b43-38+/t32?,35-,36-/m0/s1
• InChIKey: ACSRSHFLCUOCFW-PCRAVBSJSA-N
• XLogP: 6.69
• TPSA: 172.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.13
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide (CID 157073768) is N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide.

What is the SMILES notation for N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide?

The canonical SMILES for N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide is [H]/N=C1\[C@@H](N2CCC(C)CC2)CCN1c1ccc(S(=O)(=O)Nc2nc(C3CN([C@H]4CCN(c5ccc(S(=O)(=O)Nc6nccs6)cc5)C4=O)c4cc(F)c(C)cc43)cs2)cc1.

What is the InChIKey of N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide?

The InChIKey is ACSRSHFLCUOCFW-PCRAVBSJSA-N. The full InChI is InChI=1S/C41H44FN9O5S4/c1-25-11-16-48(17-12-25)35-13-18-49(38(35)43)27-3-7-30(8-4-27)60(55,56)47-41-45-34(24-58-41)32-23-51(37-22-33(42)26(2)21-31(32)37)36-14-19-50(39(36)52)28-5-9-29(10-6-28)59(53,54)46-40-44-15-20-57-40/h3-10,15,20-22,24-25,32,35-36,43H,11-14,16-19,23H2,1-2H3,(H,44,46)(H,45,47)/b43-38+/t32?,35-,36-/m0/s1.

What are the key properties of N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide?

N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 890.13 g/mol, XLogP of 6.69, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-fluoro-5-methyl-1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]-2,3-dihydroindol-3-yl]-1,3-thiazol-2-yl]-4-[(3S)-2-imino-3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 157073768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).