(2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

C33H40ClN3O9S — CID 69345053

About (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

(2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate (PubChem CID 69345053) has the molecular formula C33H40ClN3O9S and a molecular weight of 690.22 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
• PubChem CID: 69345053
• Molecular Formula: C33H40ClN3O9S
• Molecular Weight: 690.22 g/mol
• Exact Mass: 689.22
• IUPAC Name: (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
• SMILES: COC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.O=C(O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H27ClN2O3.C11H13NO6S/c1-27-21(26)17-28-16-15-24-11-13-25(14-12-24)22(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19;13-10(14)7-6-9(11(15)16)12-19(17,18)8-4-2-1-3-5-8/h2-10,22H,11-17H2,1H3;1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t;9-/m.1/s1
• InChIKey: ZKYYZTZOEMACJA-YYVQYPFISA-N
• XLogP: 3.52
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.22
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?

The IUPAC name of (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate (CID 69345053) is (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate.

What is the SMILES notation for (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?

The canonical SMILES for (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate is COC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.O=C(O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?

The InChIKey is ZKYYZTZOEMACJA-YYVQYPFISA-N. The full InChI is InChI=1S/C22H27ClN2O3.C11H13NO6S/c1-27-21(26)17-28-16-15-24-11-13-25(14-12-24)22(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19;13-10(14)7-6-9(11(15)16)12-19(17,18)8-4-2-1-3-5-8/h2-10,22H,11-17H2,1H3;1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t;9-/m.1/s1.

What are the key properties of (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?

(2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate has a molecular weight of 690.22 g/mol, XLogP of 3.52, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate is sourced from PubChem (CID 69345053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).