cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

C28H28FN3O6S — CID 19927984

IUPACcyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)OC3CCCCC3)nc2)cc1
InChIInChI=1S/C28H28FN3O6S/c29-22-11-6-19(7-12-22)16-17-30-26(33)20-8-13-24(14-9-20)39(36,37)32-27(34)21-10-15-25(31-18-21)28(35)38-23-4-2-1-3-5-23/h6-15,18,23H,1-5,16-17H2,(H,30,33)(H,32,34)
InChIKeyCJYPVMFFUKUTQC-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.80
Rot. Bonds9

About cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 19927984) has the molecular formula C28H28FN3O6S and a molecular weight of 553.61 g/mol. Its IUPAC name is cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID19927984
Molecular FormulaC28H28FN3O6S
Molecular Weight553.61 g/mol
Exact Mass553.17
IUPAC Namecyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)OC3CCCCC3)nc2)cc1
InChIInChI=1S/C28H28FN3O6S/c29-22-11-6-19(7-12-22)16-17-30-26(33)20-8-13-24(14-9-20)39(36,37)32-27(34)21-10-15-25(31-18-21)28(35)38-23-4-2-1-3-5-23/h6-15,18,23H,1-5,16-17H2,(H,30,33)(H,32,34)
InChIKeyCJYPVMFFUKUTQC-UHFFFAOYSA-N
XLogP3.80
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 19927984) is cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is O=C(NCCc1ccc(F)cc1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)OC3CCCCC3)nc2)cc1.
What is the InChIKey of cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is CJYPVMFFUKUTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O6S/c29-22-11-6-19(7-12-22)16-17-30-26(33)20-8-13-24(14-9-20)39(36,37)32-27(34)21-10-15-25(31-18-21)28(35)38-23-4-2-1-3-5-23/h6-15,18,23H,1-5,16-17H2,(H,30,33)(H,32,34).
What are the key properties of cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 553.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 19927984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).