tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate

C18H23N3O5S — CID 122441937

IUPACtert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(O)c3ncccc23)CC1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-17(23)20-9-11-21(12-10-20)27(24,25)15-7-6-14(22)16-13(15)5-4-8-19-16/h4-8,22H,9-12H2,1-3H3
InChIKeyXMEYPKAVDZKFAX-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate

tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 122441937) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate
PubChem CID122441937
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nametert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(O)c3ncccc23)CC1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-17(23)20-9-11-21(12-10-20)27(24,25)15-7-6-14(22)16-13(15)5-4-8-19-16/h4-8,22H,9-12H2,1-3H3
InChIKeyXMEYPKAVDZKFAX-UHFFFAOYSA-N
XLogP2.18
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate (CID 122441937) is tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(O)c3ncccc23)CC1.
What is the InChIKey of tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is XMEYPKAVDZKFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)26-17(23)20-9-11-21(12-10-20)27(24,25)15-7-6-14(22)16-13(15)5-4-8-19-16/h4-8,22H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate?
tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 122441937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).