ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate

C16H19N3O4S — CID 648962

IUPACethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C16H19N3O4S/c1-2-23-16(20)18-9-11-19(12-10-18)24(21,22)14-7-3-5-13-6-4-8-17-15(13)14/h3-8H,2,9-12H2,1H3
InChIKeyYTLUDAYHSAUZED-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.70
Rot. Bonds3

About ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate

ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate (PubChem CID 648962) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate
PubChem CID648962
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C16H19N3O4S/c1-2-23-16(20)18-9-11-19(12-10-18)24(21,22)14-7-3-5-13-6-4-8-17-15(13)14/h3-8H,2,9-12H2,1H3
InChIKeyYTLUDAYHSAUZED-UHFFFAOYSA-N
XLogP1.70
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate (CID 648962) is ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate?
The InChIKey is YTLUDAYHSAUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-23-16(20)18-9-11-19(12-10-18)24(21,22)14-7-3-5-13-6-4-8-17-15(13)14/h3-8H,2,9-12H2,1H3.
What are the key properties of ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate?
ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-quinolin-8-ylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 648962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).