(4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

C27H23FN4O5S — CID 59634867

IUPAC(4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C27H23FN4O5S/c28-21-8-12-23(13-9-21)37-27(34)32-17-15-31(16-18-32)26(33)20-6-10-22(11-7-20)30-38(35,36)24-5-1-3-19-4-2-14-29-25(19)24/h1-14,30H,15-18H2
InChIKeyVGQPPSPVNXCUSW-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.13
Rot. Bonds5

About (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

(4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 59634867) has the molecular formula C27H23FN4O5S and a molecular weight of 534.57 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID59634867
Molecular FormulaC27H23FN4O5S
Molecular Weight534.57 g/mol
Exact Mass534.14
IUPAC Name(4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C27H23FN4O5S/c28-21-8-12-23(13-9-21)37-27(34)32-17-15-31(16-18-32)26(33)20-6-10-22(11-7-20)30-38(35,36)24-5-1-3-19-4-2-14-29-25(19)24/h1-14,30H,15-18H2
InChIKeyVGQPPSPVNXCUSW-UHFFFAOYSA-N
XLogP4.13
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (CID 59634867) is (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is O=C(Oc1ccc(F)cc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is VGQPPSPVNXCUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5S/c28-21-8-12-23(13-9-21)37-27(34)32-17-15-31(16-18-32)26(33)20-6-10-22(11-7-20)30-38(35,36)24-5-1-3-19-4-2-14-29-25(19)24/h1-14,30H,15-18H2.
What are the key properties of (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
(4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 534.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59634867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).