ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate

C23H23N3O5S — CID 5307116

IUPACethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C23H23N3O5S/c1-2-31-23(28)17-8-3-10-18(15-17)25-22(27)19-11-6-14-26(19)32(29,30)20-12-4-7-16-9-5-13-24-21(16)20/h3-5,7-10,12-13,15,19H,2,6,11,14H2,1H3,(H,25,27)
InChIKeyUSCLNBSOLGJJGK-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.20
Rot. Bonds6

About ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate

ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate (PubChem CID 5307116) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate
PubChem CID5307116
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Nameethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C23H23N3O5S/c1-2-31-23(28)17-8-3-10-18(15-17)25-22(27)19-11-6-14-26(19)32(29,30)20-12-4-7-16-9-5-13-24-21(16)20/h3-5,7-10,12-13,15,19H,2,6,11,14H2,1H3,(H,25,27)
InChIKeyUSCLNBSOLGJJGK-UHFFFAOYSA-N
XLogP3.20
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate (CID 5307116) is ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1.
What is the InChIKey of ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate?
The InChIKey is USCLNBSOLGJJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-2-31-23(28)17-8-3-10-18(15-17)25-22(27)19-11-6-14-26(19)32(29,30)20-12-4-7-16-9-5-13-24-21(16)20/h3-5,7-10,12-13,15,19H,2,6,11,14H2,1H3,(H,25,27).
What are the key properties of ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate?
ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate has a molecular weight of 453.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 5307116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).