ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate

C24H27N3O4S — CID 92887011

IUPACethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc3n2)c1
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(28)19-8-6-9-20(15-19)25-23-13-10-18-16-21(11-12-22(18)26-23)32(29,30)27-14-5-4-7-17(27)2/h6,8-13,15-17H,3-5,7,14H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyLOLLEEAJJSYIPO-KRWDZBQOSA-N
MW453.56 g/mol
LogP4.72
Rot. Bonds6

About ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate

ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate (PubChem CID 92887011) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate
PubChem CID92887011
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc3n2)c1
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(28)19-8-6-9-20(15-19)25-23-13-10-18-16-21(11-12-22(18)26-23)32(29,30)27-14-5-4-7-17(27)2/h6,8-13,15-17H,3-5,7,14H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyLOLLEEAJJSYIPO-KRWDZBQOSA-N
XLogP4.72
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[6-(2-methylpiperidin-1-yl)sulfonylquinolin-2-yl]amino]benzoate
CID 50760420
N-(3-methoxyphenyl)-6-[(2R)-2-methylpiperidin-1-yl]sulfonylquinolin-2-amine
CID 92887004
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829699
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11917267
6-(2-methylpyrrolidin-1-yl)sulfonylquinolin-2-amine
CID 62162789
2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline
CID 92864402
6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-piperidin-1-ylquinoline
CID 92887045
2-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)sulfonylquinoline
CID 46283450
ethyl 3-methyl-5-[[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 42905569
ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 108802661
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829718

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate (CID 92887011) is ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ccc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc3n2)c1.
What is the InChIKey of ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate?
The InChIKey is LOLLEEAJJSYIPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-31-24(28)19-8-6-9-20(15-19)25-23-13-10-18-16-21(11-12-22(18)26-23)32(29,30)27-14-5-4-7-17(27)2/h6,8-13,15-17H,3-5,7,14H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate?
ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate has a molecular weight of 453.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinolin-2-yl]amino]benzoate is sourced from PubChem (CID 92887011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).