ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate

C33H33Cl2FN2O6S — CID 123655906

About ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate

ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate (PubChem CID 123655906) has the molecular formula C33H33Cl2FN2O6S and a molecular weight of 675.61 g/mol. Its IUPAC name is ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate
• PubChem CID: 123655906
• Molecular Formula: C33H33Cl2FN2O6S
• Molecular Weight: 675.61 g/mol
• Exact Mass: 674.14
• IUPAC Name: ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate
• SMILES: CCOC(=O)C1OC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
• InChI: InChI=1S/C33H33Cl2FN2O6S/c1-2-43-33(40)31-32(39)38(29(21-12-14-23(34)15-13-21)30(44-31)22-6-5-7-24(35)18-22)28(20-10-11-20)19-37(45(41,42)25-16-17-25)27-9-4-3-8-26(27)36/h3-9,12-15,18,20,25,28-31H,2,10-11,16-17,19H2,1H3
• InChIKey: XOQRHMJNEWAVAM-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate?

The IUPAC name of ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate (CID 123655906) is ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate.

What is the SMILES notation for ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate?

The canonical SMILES for ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate is CCOC(=O)C1OC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O.

What is the InChIKey of ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate?

The InChIKey is XOQRHMJNEWAVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2FN2O6S/c1-2-43-33(40)31-32(39)38(29(21-12-14-23(34)15-13-21)30(44-31)22-6-5-7-24(35)18-22)28(20-10-11-20)19-37(45(41,42)25-16-17-25)27-9-4-3-8-26(27)36/h3-9,12-15,18,20,25,28-31H,2,10-11,16-17,19H2,1H3.

What are the key properties of ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate?

ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate has a molecular weight of 675.61 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate is sourced from PubChem (CID 123655906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).