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

C21H24ClN3O6S — CID 4686957

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C21H24ClN3O6S/c1-4-23-21(28)24-19(26)14(2)31-20(27)17-12-16(10-11-18(17)22)32(29,30)25(3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,23,24,26,28)
InChIKeyHFMWNHMAQPDHPK-UHFFFAOYSA-N
MW481.96 g/mol
LogP2.55
Rot. Bonds8

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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 4686957) has the molecular formula C21H24ClN3O6S and a molecular weight of 481.96 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
PubChem CID4686957
Molecular FormulaC21H24ClN3O6S
Molecular Weight481.96 g/mol
Exact Mass481.11
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C21H24ClN3O6S/c1-4-23-21(28)24-19(26)14(2)31-20(27)17-12-16(10-11-18(17)22)32(29,30)25(3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,23,24,26,28)
InChIKeyHFMWNHMAQPDHPK-UHFFFAOYSA-N
XLogP2.55
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 27695690
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577290
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 43001129
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577281
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 16528074
N-benzyl-5-[benzyl(methyl)sulfamoyl]-2-chloro-N-methylbenzamide
CID 24539973
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55423845
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 4236499
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4542283
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (CID 4686957) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is CCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is HFMWNHMAQPDHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O6S/c1-4-23-21(28)24-19(26)14(2)31-20(27)17-12-16(10-11-18(17)22)32(29,30)25(3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,23,24,26,28).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 481.96 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 4686957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).