4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate

C40H43Cl5F2N2O14S2 — CID 159212021

About 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate

4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 159212021) has the molecular formula C40H43Cl5F2N2O14S2 and a molecular weight of 1055.18 g/mol. Its IUPAC name is 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

• Compound Name: 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate
• PubChem CID: 159212021
• Molecular Formula: C40H43Cl5F2N2O14S2
• Molecular Weight: 1055.18 g/mol
• Exact Mass: 1052.06
• IUPAC Name: 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate
• SMILES: CCOC(=O)C1=CCCCC1S(=O)(=O)N(C(=O)CCC(=O)O)c1ccc(F)cc1Cl.CCOC(=O)C1=CCCCC1S(=O)(=O)N(C(=O)CCC(=O)OCC(Cl)(Cl)Cl)c1ccc(F)cc1Cl
• InChI: InChI=1S/C21H22Cl4FNO7S.C19H21ClFNO7S/c1-2-33-20(30)14-5-3-4-6-17(14)35(31,32)27(16-8-7-13(26)11-15(16)22)18(28)9-10-19(29)34-12-21(23,24)25;1-2-29-19(26)13-5-3-4-6-16(13)30(27,28)22(17(23)9-10-18(24)25)15-8-7-12(21)11-14(15)20/h5,7-8,11,17H,2-4,6,9-10,12H2,1H3;5,7-8,11,16H,2-4,6,9-10H2,1H3,(H,24,25)
• InChIKey: KQPLEWHLJVLKFK-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 225.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.18
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate?

The IUPAC name of 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate (CID 159212021) is 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate.

What is the SMILES notation for 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate?

The canonical SMILES for 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)N(C(=O)CCC(=O)O)c1ccc(F)cc1Cl.CCOC(=O)C1=CCCCC1S(=O)(=O)N(C(=O)CCC(=O)OCC(Cl)(Cl)Cl)c1ccc(F)cc1Cl.

What is the InChIKey of 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate?

The InChIKey is KQPLEWHLJVLKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl4FNO7S.C19H21ClFNO7S/c1-2-33-20(30)14-5-3-4-6-17(14)35(31,32)27(16-8-7-13(26)11-15(16)22)18(28)9-10-19(29)34-12-21(23,24)25;1-2-29-19(26)13-5-3-4-6-16(13)30(27,28)22(17(23)9-10-18(24)25)15-8-7-12(21)11-14(15)20/h5,7-8,11,17H,2-4,6,9-10,12H2,1H3;5,7-8,11,16H,2-4,6,9-10H2,1H3,(H,24,25).

What are the key properties of 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate?

4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 1055.18 g/mol, XLogP of 7.93, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 159212021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).