[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate

C18H18ClNO5S — CID 8836907

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(CS(C)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO5S/c1-12(17(21)20-16-8-6-15(19)7-9-16)25-18(22)14-5-3-4-13(10-14)11-26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyRZBAMEWFFOFJMX-GFCCVEGCSA-N
MW395.86 g/mol
LogP3.07
Rot. Bonds6

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836907) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836907
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(CS(C)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO5S/c1-12(17(21)20-16-8-6-15(19)7-9-16)25-18(22)14-5-3-4-13(10-14)11-26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyRZBAMEWFFOFJMX-GFCCVEGCSA-N
XLogP3.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836815
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 46825905
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974758
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836861
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974519
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974656
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (CID 8836907) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is C[C@@H](OC(=O)c1cccc(CS(C)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is RZBAMEWFFOFJMX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12(17(21)20-16-8-6-15(19)7-9-16)25-18(22)14-5-3-4-13(10-14)11-26(2,23)24/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 395.86 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).