[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

C19H21NO6S — CID 7752987

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C19H21NO6S/c1-13(18(21)20-16-6-4-5-7-17(16)25-2)26-19(22)15-10-8-14(9-11-15)12-27(3,23)24/h4-11,13H,12H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeySUMNMUQEADFNMH-ZDUSSCGKSA-N
MW391.45 g/mol
LogP2.42
Rot. Bonds7

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7752987) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7752987
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C19H21NO6S/c1-13(18(21)20-16-6-4-5-7-17(16)25-2)26-19(22)15-10-8-14(9-11-15)12-27(3,23)24/h4-11,13H,12H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeySUMNMUQEADFNMH-ZDUSSCGKSA-N
XLogP2.42
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 25387385
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7478119
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752942
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974656
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 42978874
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753088
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065132
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7752987) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is SUMNMUQEADFNMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13(18(21)20-16-6-4-5-7-17(16)25-2)26-19(22)15-10-8-14(9-11-15)12-27(3,23)24/h4-11,13H,12H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 391.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7752987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).