2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid

C23H25ClF2N2O6S — CID 151819913

About 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid

2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid (PubChem CID 151819913) has the molecular formula C23H25ClF2N2O6S and a molecular weight of 530.98 g/mol. Its IUPAC name is 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid
• PubChem CID: 151819913
• Molecular Formula: C23H25ClF2N2O6S
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.11
• IUPAC Name: 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid
• SMILES: C[C@H](COC(=O)N1CCN(CC(=O)O)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H25ClF2N2O6S/c1-15(14-34-23(31)28-10-8-27(9-11-28)13-21(29)30)22(19-12-17(25)4-7-20(19)26)35(32,33)18-5-2-16(24)3-6-18/h2-7,12,15,22H,8-11,13-14H2,1H3,(H,29,30)/t15-,22+/m1/s1
• InChIKey: SCKHLXBJQMHOKW-QRQCRPRQSA-N
• XLogP: 3.61
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid (CID 151819913) is 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid is C[C@H](COC(=O)N1CCN(CC(=O)O)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid?

The InChIKey is SCKHLXBJQMHOKW-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H25ClF2N2O6S/c1-15(14-34-23(31)28-10-8-27(9-11-28)13-21(29)30)22(19-12-17(25)4-7-20(19)26)35(32,33)18-5-2-16(24)3-6-18/h2-7,12,15,22H,8-11,13-14H2,1H3,(H,29,30)/t15-,22+/m1/s1.

What are the key properties of 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid?

2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid has a molecular weight of 530.98 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 151819913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).