[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

C20H23ClN2O5S — CID 27695690

IUPAC[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCCNC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-4-22-19(24)14(2)28-20(25)17-12-16(10-11-18(17)21)29(26,27)23(3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyVSWLXCJCOSQEAA-CQSZACIVSA-N
MW438.93 g/mol
LogP2.84
Rot. Bonds8

About [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 27695690) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
PubChem CID27695690
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCCNC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-4-22-19(24)14(2)28-20(25)17-12-16(10-11-18(17)21)29(26,27)23(3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyVSWLXCJCOSQEAA-CQSZACIVSA-N
XLogP2.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 4686957
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577290
N-benzyl-5-[benzyl(methyl)sulfamoyl]-2-chloro-N-methylbenzamide
CID 24539973
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 4236499
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600741
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 6915026
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577281
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (CID 27695690) is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is CCNC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl.
What is the InChIKey of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is VSWLXCJCOSQEAA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-4-22-19(24)14(2)28-20(25)17-12-16(10-11-18(17)21)29(26,27)23(3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 438.93 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 27695690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).