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

C19H21NO5S — CID 7752850

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-13-4-10-17(11-5-13)20-18(21)14(2)25-19(22)16-8-6-15(7-9-16)12-26(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyUZIUXEDIWLZITL-AWEZNQCLSA-N
MW375.45 g/mol
LogP2.72
Rot. Bonds6

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7752850) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7752850
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-13-4-10-17(11-5-13)20-18(21)14(2)25-19(22)16-8-6-15(7-9-16)12-26(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyUZIUXEDIWLZITL-AWEZNQCLSA-N
XLogP2.72
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
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[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836815
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
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[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
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[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
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[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
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[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133499
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7752850) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is UZIUXEDIWLZITL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-4-10-17(11-5-13)20-18(21)14(2)25-19(22)16-8-6-15(7-9-16)12-26(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7752850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).