[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

C26H31ClN2O9S — CID 25036155

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (PubChem CID 25036155) has the molecular formula C26H31ClN2O9S and a molecular weight of 583.06 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
• PubChem CID: 25036155
• Molecular Formula: C26H31ClN2O9S
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.14
• IUPAC Name: [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
• SMILES: COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)OC2CC(C)CCC2C(C)C)c1
• InChI: InChI=1S/C26H31ClN2O9S/c1-15(2)19-8-5-16(3)11-24(19)38-25(30)14-37-26(31)20-13-18(7-9-21(20)27)39(34,35)28-22-12-17(29(32)33)6-10-23(22)36-4/h6-7,9-10,12-13,15-16,19,24,28H,5,8,11,14H2,1-4H3
• InChIKey: LFHCJEBECNLZOR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 151.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?

The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (CID 25036155) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.

What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?

The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)OC2CC(C)CCC2C(C)C)c1.

What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?

The InChIKey is LFHCJEBECNLZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O9S/c1-15(2)19-8-5-16(3)11-24(19)38-25(30)14-37-26(31)20-13-18(7-9-21(20)27)39(34,35)28-22-12-17(29(32)33)6-10-23(22)36-4/h6-7,9-10,12-13,15-16,19,24,28H,5,8,11,14H2,1-4H3.

What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 583.06 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25036155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).