1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide

C24H28F2N2O4S — CID 137461152

About 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide

1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide (PubChem CID 137461152) has the molecular formula C24H28F2N2O4S and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide
• PubChem CID: 137461152
• Molecular Formula: C24H28F2N2O4S
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.17
• IUPAC Name: 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide
• SMILES: CC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C2(F)CC2)[C@@H]1Cc1cccc(-c2ccccc2)c1F
• InChI: InChI=1S/C24H28F2N2O4S/c1-23(2,30)22(29)28-14-11-19(27-33(31,32)24(26)12-13-24)20(28)15-17-9-6-10-18(21(17)25)16-7-4-3-5-8-16/h3-10,19-20,27,30H,11-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: SSUNRUWHBQXYJL-PMACEKPBSA-N
• XLogP: 3.15
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide?

The IUPAC name of 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide (CID 137461152) is 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide.

What is the SMILES notation for 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide?

The canonical SMILES for 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide is CC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C2(F)CC2)[C@@H]1Cc1cccc(-c2ccccc2)c1F.

What is the InChIKey of 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide?

The InChIKey is SSUNRUWHBQXYJL-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28F2N2O4S/c1-23(2,30)22(29)28-14-11-19(27-33(31,32)24(26)12-13-24)20(28)15-17-9-6-10-18(21(17)25)16-7-4-3-5-8-16/h3-10,19-20,27,30H,11-15H2,1-2H3/t19-,20-/m0/s1.

What are the key properties of 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide?

1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide has a molecular weight of 478.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-N-[(2S,3S)-2-[(2-fluoro-3-phenylphenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 137461152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).