tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate

C19H25N3O5S — CID 122442041

IUPACtert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(O)c2ncccc12
InChIInChI=1S/C19H25N3O5S/c1-13-12-21(18(24)27-19(2,3)4)10-11-22(13)28(25,26)16-8-7-15(23)17-14(16)6-5-9-20-17/h5-9,13,23H,10-12H2,1-4H3
InChIKeyZHBSLKKTJCVEBO-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate

tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate (PubChem CID 122442041) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate
PubChem CID122442041
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nametert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(O)c2ncccc12
InChIInChI=1S/C19H25N3O5S/c1-13-12-21(18(24)27-19(2,3)4)10-11-22(13)28(25,26)16-8-7-15(23)17-14(16)6-5-9-20-17/h5-9,13,23H,10-12H2,1-4H3
InChIKeyZHBSLKKTJCVEBO-UHFFFAOYSA-N
XLogP2.57
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.57
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)sulfonyl-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate (CID 122442041) is tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(O)c2ncccc12.
What is the InChIKey of tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate?
The InChIKey is ZHBSLKKTJCVEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-13-12-21(18(24)27-19(2,3)4)10-11-22(13)28(25,26)16-8-7-15(23)17-14(16)6-5-9-20-17/h5-9,13,23H,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(8-hydroxyquinolin-5-yl)sulfonyl-3-methylpiperazine-1-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 2.57, 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)sulfonyl-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 122442041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).