[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C14H19ClN2O6S — CID 8722333

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1
InChIInChI=1S/C14H19ClN2O6S/c1-5-16-13(18)9(2)23-14(19)10-6-7-11(15)12(8-10)24(20,21)17(3)22-4/h6-9H,5H2,1-4H3,(H,16,18)/t9-/m0/s1
InChIKeyFMPAUPGHGJNUJK-VIFPVBQESA-N
MW378.83 g/mol
LogP1.20
Rot. Bonds7

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8722333) has the molecular formula C14H19ClN2O6S and a molecular weight of 378.83 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8722333
Molecular FormulaC14H19ClN2O6S
Molecular Weight378.83 g/mol
Exact Mass378.07
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1
InChIInChI=1S/C14H19ClN2O6S/c1-5-16-13(18)9(2)23-14(19)10-6-7-11(15)12(8-10)24(20,21)17(3)22-4/h6-9H,5H2,1-4H3,(H,16,18)/t9-/m0/s1
InChIKeyFMPAUPGHGJNUJK-VIFPVBQESA-N
XLogP1.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-oxobutan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722317
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46684950
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722300
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738655
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 46620382
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884838
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 9416375
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2637819
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 98383221
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8722333) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is FMPAUPGHGJNUJK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19ClN2O6S/c1-5-16-13(18)9(2)23-14(19)10-6-7-11(15)12(8-10)24(20,21)17(3)22-4/h6-9H,5H2,1-4H3,(H,16,18)/t9-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 378.83 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8722333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).