[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C23H26N2O6S — CID 27045228

IUPAC[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C23H26N2O6S/c1-15(22(26)25-13-5-7-16-6-3-4-8-19(16)25)31-23(27)17-9-12-20(30-2)21(14-17)32(28,29)24-18-10-11-18/h3-4,6,8-9,12,14-15,18,24H,5,7,10-11,13H2,1-2H3/t15-/m0/s1
InChIKeyWAAQCKQAYYOOSK-HNNXBMFYSA-N
MW458.54 g/mol
LogP2.66
Rot. Bonds7

About [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 27045228) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID27045228
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C23H26N2O6S/c1-15(22(26)25-13-5-7-16-6-3-4-8-19(16)25)31-23(27)17-9-12-20(30-2)21(14-17)32(28,29)24-18-10-11-18/h3-4,6,8-9,12,14-15,18,24H,5,7,10-11,13H2,1-2H3/t15-/m0/s1
InChIKeyWAAQCKQAYYOOSK-HNNXBMFYSA-N
XLogP2.66
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 27539092
[(2R)-1-amino-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700551
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 46806330
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55392531
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 41213578
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558649
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 51672025
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 46797055
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
CID 4844303
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
CID 98407160

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 27045228) is [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is WAAQCKQAYYOOSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-15(22(26)25-13-5-7-16-6-3-4-8-19(16)25)31-23(27)17-9-12-20(30-2)21(14-17)32(28,29)24-18-10-11-18/h3-4,6,8-9,12,14-15,18,24H,5,7,10-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 458.54 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 27045228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).