[2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate

C25H20ClFN2O9S — CID 86574281

IUPAC[2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3F)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C25H20ClFN2O9S/c1-13(30)36-21-11-16(12-22(37-14(2)31)24(21)38-15(3)32)25(33)28-17-7-9-18(10-8-17)39(34,35)29-20-6-4-5-19(26)23(20)27/h4-12,29H,1-3H3,(H,28,33)
InChIKeyRHZAIPLWJJMQGA-UHFFFAOYSA-N
MW578.96 g/mol
LogP4.31
Rot. Bonds8

About [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate

[2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 86574281) has the molecular formula C25H20ClFN2O9S and a molecular weight of 578.96 g/mol. Its IUPAC name is [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID86574281
Molecular FormulaC25H20ClFN2O9S
Molecular Weight578.96 g/mol
Exact Mass578.06
IUPAC Name[2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3F)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C25H20ClFN2O9S/c1-13(30)36-21-11-16(12-22(37-14(2)31)24(21)38-15(3)32)25(33)28-17-7-9-18(10-8-17)39(34,35)29-20-6-4-5-19(26)23(20)27/h4-12,29H,1-3H3,(H,28,33)
InChIKeyRHZAIPLWJJMQGA-UHFFFAOYSA-N
XLogP4.31
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.96
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate (CID 86574281) is [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3F)cc2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is RHZAIPLWJJMQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O9S/c1-13(30)36-21-11-16(12-22(37-14(2)31)24(21)38-15(3)32)25(33)28-17-7-9-18(10-8-17)39(34,35)29-20-6-4-5-19(26)23(20)27/h4-12,29H,1-3H3,(H,28,33).
What are the key properties of [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
[2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 578.96 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-5-[[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 86574281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).