N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide

C23H24ClF3N2O4S — CID 154617576

About N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617576) has the molecular formula C23H24ClF3N2O4S and a molecular weight of 516.97 g/mol. Its IUPAC name is N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
• PubChem CID: 154617576
• Molecular Formula: C23H24ClF3N2O4S
• Molecular Weight: 516.97 g/mol
• Exact Mass: 516.11
• IUPAC Name: N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CCO2)[C@H]1Cc1cccc(-c2cccc(Cl)c2F)c1F
• InChI: InChI=1S/C23H24ClF3N2O4S/c1-2-34(31,32)28-22-17(25)12-29(23(30)19-9-10-33-19)18(22)11-13-5-3-6-14(20(13)26)15-7-4-8-16(24)21(15)27/h3-8,17-19,22,28H,2,9-12H2,1H3/t17-,18-,19?,22-/m0/s1
• InChIKey: YWSHMHNJZVAITL-LNTMXCLISA-N
• XLogP: 3.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.97
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The IUPAC name of N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide (CID 154617576) is N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide.

What is the SMILES notation for N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The canonical SMILES for N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1[C@@H](F)CN(C(=O)C2CCO2)[C@H]1Cc1cccc(-c2cccc(Cl)c2F)c1F.

What is the InChIKey of N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The InChIKey is YWSHMHNJZVAITL-LNTMXCLISA-N. The full InChI is InChI=1S/C23H24ClF3N2O4S/c1-2-34(31,32)28-22-17(25)12-29(23(30)19-9-10-33-19)18(22)11-13-5-3-6-14(20(13)26)15-7-4-8-16(24)21(15)27/h3-8,17-19,22,28H,2,9-12H2,1H3/t17-,18-,19?,22-/m0/s1.

What are the key properties of N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide?

N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 516.97 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).