ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate

C31H31N3O5S — CID 90447668

IUPACethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C31H31N3O5S/c1-2-39-30(36)31(22-23-8-4-3-5-9-23)17-20-34(21-18-31)29(35)25-13-15-26(16-14-25)33-40(37,38)27-12-6-10-24-11-7-19-32-28(24)27/h3-16,19,33H,2,17-18,20-22H2,1H3
InChIKeyOJQRGSXHJZBODT-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.06
Rot. Bonds8

About ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate

ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate (PubChem CID 90447668) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate
PubChem CID90447668
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Nameethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C31H31N3O5S/c1-2-39-30(36)31(22-23-8-4-3-5-9-23)17-20-34(21-18-31)29(35)25-13-15-26(16-14-25)33-40(37,38)27-12-6-10-24-11-7-19-32-28(24)27/h3-16,19,33H,2,17-18,20-22H2,1H3
InChIKeyOJQRGSXHJZBODT-UHFFFAOYSA-N
XLogP5.06
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate (CID 90447668) is ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate?
The InChIKey is OJQRGSXHJZBODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-2-39-30(36)31(22-23-8-4-3-5-9-23)17-20-34(21-18-31)29(35)25-13-15-26(16-14-25)33-40(37,38)27-12-6-10-24-11-7-19-32-28(24)27/h3-16,19,33H,2,17-18,20-22H2,1H3.
What are the key properties of ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate?
ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 90447668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).