N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide

C23H27ClF2N2O4S — CID 137460960

About N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 137460960) has the molecular formula C23H27ClF2N2O4S and a molecular weight of 501.00 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
• PubChem CID: 137460960
• Molecular Formula: C23H27ClF2N2O4S
• Molecular Weight: 501.00 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@H]1CCN(C(=O)C(C)(C)O)[C@H]1Cc1cccc(-c2cc(F)cc(Cl)c2)c1F
• InChI: InChI=1S/C23H27ClF2N2O4S/c1-4-33(31,32)27-19-8-9-28(22(29)23(2,3)30)20(19)12-14-6-5-7-18(21(14)26)15-10-16(24)13-17(25)11-15/h5-7,10-11,13,19-20,27,30H,4,8-9,12H2,1-3H3/t19-,20-/m0/s1
• InChIKey: NEEWIRLYQYODCT-PMACEKPBSA-N
• XLogP: 3.51
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.00
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?

The IUPAC name of N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide (CID 137460960) is N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide.

What is the SMILES notation for N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?

The canonical SMILES for N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCN(C(=O)C(C)(C)O)[C@H]1Cc1cccc(-c2cc(F)cc(Cl)c2)c1F.

What is the InChIKey of N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?

The InChIKey is NEEWIRLYQYODCT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27ClF2N2O4S/c1-4-33(31,32)27-19-8-9-28(22(29)23(2,3)30)20(19)12-14-6-5-7-18(21(14)26)15-10-16(24)13-17(25)11-15/h5-7,10-11,13,19-20,27,30H,4,8-9,12H2,1-3H3/t19-,20-/m0/s1.

What are the key properties of N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?

N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 501.00 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 137460960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).