[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

C27H27ClN2O5S — CID 4236499

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C27H27ClN2O5S/c1-19(26(31)30-16-8-12-21-11-6-7-13-25(21)30)35-27(32)23-17-22(14-15-24(23)28)36(33,34)29(2)18-20-9-4-3-5-10-20/h3-7,9-11,13-15,17,19H,8,12,16,18H2,1-2H3
InChIKeyNJPURKWZFLOETE-UHFFFAOYSA-N
MW527.04 g/mol
LogP4.69
Rot. Bonds7

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 4236499) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
PubChem CID4236499
Molecular FormulaC27H27ClN2O5S
Molecular Weight527.04 g/mol
Exact Mass526.13
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C27H27ClN2O5S/c1-19(26(31)30-16-8-12-21-11-6-7-13-25(21)30)35-27(32)23-17-22(14-15-24(23)28)36(33,34)29(2)18-20-9-4-3-5-10-20/h3-7,9-11,13-15,17,19H,8,12,16,18H2,1-2H3
InChIKeyNJPURKWZFLOETE-UHFFFAOYSA-N
XLogP4.69
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate with MolForge

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 27695690
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 4686957
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 2661609
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718483
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809519
N-benzyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108990709
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2661673
[(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] 2-methoxy-5-sulfamoylbenzoate
CID 7890652

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (CID 4236499) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is CC(OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is NJPURKWZFLOETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c1-19(26(31)30-16-8-12-21-11-6-7-13-25(21)30)35-27(32)23-17-22(14-15-24(23)28)36(33,34)29(2)18-20-9-4-3-5-10-20/h3-7,9-11,13-15,17,19H,8,12,16,18H2,1-2H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 527.04 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 4236499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).