[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate

C18H27ClN2O5S — CID 46620382

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NCC(C)C)ccc1Cl
InChIInChI=1S/C18H27ClN2O5S/c1-6-21(7-2)27(24,25)16-10-14(8-9-15(16)19)18(23)26-13(5)17(22)20-11-12(3)4/h8-10,12-13H,6-7,11H2,1-5H3,(H,20,22)
InChIKeyTZWCOVBCJUMVHR-UHFFFAOYSA-N
MW418.94 g/mol
LogP2.69
Rot. Bonds9

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 46620382) has the molecular formula C18H27ClN2O5S and a molecular weight of 418.94 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID46620382
Molecular FormulaC18H27ClN2O5S
Molecular Weight418.94 g/mol
Exact Mass418.13
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NCC(C)C)ccc1Cl
InChIInChI=1S/C18H27ClN2O5S/c1-6-21(7-2)27(24,25)16-10-14(8-9-15(16)19)18(23)26-13(5)17(22)20-11-12(3)4/h8-10,12-13H,6-7,11H2,1-5H3,(H,20,22)
InChIKeyTZWCOVBCJUMVHR-UHFFFAOYSA-N
XLogP2.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2637819
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510482
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884838
methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16521881
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 46791176
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 9062209
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 9416375

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 46620382) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NCC(C)C)ccc1Cl.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is TZWCOVBCJUMVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O5S/c1-6-21(7-2)27(24,25)16-10-14(8-9-15(16)19)18(23)26-13(5)17(22)20-11-12(3)4/h8-10,12-13H,6-7,11H2,1-5H3,(H,20,22).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 418.94 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 46620382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).