[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate

C18H19ClN2O5S — CID 55552969

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O5S/c1-2-10-27(24,25)21-16-5-3-4-13(11-16)18(23)26-12-17(22)20-15-8-6-14(19)7-9-15/h3-9,11,21H,2,10,12H2,1H3,(H,20,22)
InChIKeyPGBUMICCKACRRD-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.29
Rot. Bonds8

About [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate

[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate (PubChem CID 55552969) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
PubChem CID55552969
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O5S/c1-2-10-27(24,25)21-16-5-3-4-13(11-16)18(23)26-12-17(22)20-15-8-6-14(19)7-9-15/h3-9,11,21H,2,10,12H2,1H3,(H,20,22)
InChIKeyPGBUMICCKACRRD-UHFFFAOYSA-N
XLogP3.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55553078
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate
CID 55553637
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
(2-oxo-2-piperidin-1-ylethyl) 3-(propylsulfonylamino)benzoate
CID 55553184
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 51933163
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 19059171
N-(4-chloro-2-fluorophenyl)-3-(propylsulfonylamino)benzamide
CID 36766369
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate (CID 55552969) is [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate?
The InChIKey is PGBUMICCKACRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-2-10-27(24,25)21-16-5-3-4-13(11-16)18(23)26-12-17(22)20-15-8-6-14(19)7-9-15/h3-9,11,21H,2,10,12H2,1H3,(H,20,22).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate?
[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate has a molecular weight of 410.88 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 55552969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).