[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

C17H17ClN2O5S — CID 46789818

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1
InChIInChI=1S/C17H17ClN2O5S/c1-10-4-3-5-13(8-10)20-16(21)11(2)25-17(22)12-6-7-14(18)15(9-12)26(19,23)24/h3-9,11H,1-2H3,(H,20,21)(H2,19,23,24)
InChIKeyLEVYWKFGZHRYOY-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.48
Rot. Bonds5

About [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 46789818) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
PubChem CID46789818
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1
InChIInChI=1S/C17H17ClN2O5S/c1-10-4-3-5-13(8-10)20-16(21)11(2)25-17(22)12-6-7-14(18)15(9-12)26(19,23)24/h3-9,11H,1-2H3,(H,20,21)(H2,19,23,24)
InChIKeyLEVYWKFGZHRYOY-UHFFFAOYSA-N
XLogP2.48
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55422080
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014283
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42901793
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9105832
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 8743672
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9125888
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (CID 46789818) is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is Cc1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is LEVYWKFGZHRYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-10-4-3-5-13(8-10)20-16(21)11(2)25-17(22)12-6-7-14(18)15(9-12)26(19,23)24/h3-9,11H,1-2H3,(H,20,21)(H2,19,23,24).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 396.85 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 46789818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).