methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

C26H29ClN2O6S2 — CID 98403244

About methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 98403244) has the molecular formula C26H29ClN2O6S2 and a molecular weight of 565.11 g/mol. Its IUPAC name is methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
• PubChem CID: 98403244
• Molecular Formula: C26H29ClN2O6S2
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.12
• IUPAC Name: methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCN(C[C@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1
• InChI: InChI=1S/C26H29ClN2O6S2/c1-33-22-8-4-6-20(16-22)23(35-18-19-5-3-7-21(27)15-19)17-28-10-12-29(13-11-28)37(31,32)24-9-14-36-25(24)26(30)34-2/h3-9,14-16,23H,10-13,17-18H2,1-2H3/t23-/m0/s1
• InChIKey: OKGIUEARQNCHFX-QHCPKHFHSA-N
• XLogP: 4.46
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?

The IUPAC name of methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 98403244) is methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?

The canonical SMILES for methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(C[C@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1.

What is the InChIKey of methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?

The InChIKey is OKGIUEARQNCHFX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29ClN2O6S2/c1-33-22-8-4-6-20(16-22)23(35-18-19-5-3-7-21(27)15-19)17-28-10-12-29(13-11-28)37(31,32)24-9-14-36-25(24)26(30)34-2/h3-9,14-16,23H,10-13,17-18H2,1-2H3/t23-/m0/s1.

What are the key properties of methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate?

methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 565.11 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 98403244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).