[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

C18H27ClN2O5S — CID 2640683

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H](C)C(C)C)ccc1Cl
InChIInChI=1S/C18H27ClN2O5S/c1-6-21(7-2)27(24,25)16-10-14(8-9-15(16)19)18(23)26-11-17(22)20-13(5)12(3)4/h8-10,12-13H,6-7,11H2,1-5H3,(H,20,22)/t13-/m1/s1
InChIKeyHDFHQRHABIBLEF-CYBMUJFWSA-N
MW418.94 g/mol
LogP2.69
Rot. Bonds9

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 2640683) has the molecular formula C18H27ClN2O5S and a molecular weight of 418.94 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID2640683
Molecular FormulaC18H27ClN2O5S
Molecular Weight418.94 g/mol
Exact Mass418.13
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H](C)C(C)C)ccc1Cl
InChIInChI=1S/C18H27ClN2O5S/c1-6-21(7-2)27(24,25)16-10-14(8-9-15(16)19)18(23)26-11-17(22)20-13(5)12(3)4/h8-10,12-13H,6-7,11H2,1-5H3,(H,20,22)/t13-/m1/s1
InChIKeyHDFHQRHABIBLEF-CYBMUJFWSA-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 [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313748
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377113
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 16521865
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55524939
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672231
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510844

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 2640683) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H](C)C(C)C)ccc1Cl.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is HDFHQRHABIBLEF-CYBMUJFWSA-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)26-11-17(22)20-13(5)12(3)4/h8-10,12-13H,6-7,11H2,1-5H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 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 [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2640683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).