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

C19H21NO5S — CID 8836815

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H21NO5S/c1-13-7-9-17(10-8-13)20-18(21)14(2)25-19(22)16-6-4-5-15(11-16)12-26(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyHQSBOCQUEQQWGF-CQSZACIVSA-N
MW375.45 g/mol
LogP2.72
Rot. Bonds6

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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836815) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836815
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H21NO5S/c1-13-7-9-17(10-8-13)20-18(21)14(2)25-19(22)16-6-4-5-15(11-16)12-26(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyHQSBOCQUEQQWGF-CQSZACIVSA-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

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
[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-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974758
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065029
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974656
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836861
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974519
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55393607

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (CID 8836815) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(CS(C)(=O)=O)c2)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is HQSBOCQUEQQWGF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-7-9-17(10-8-13)20-18(21)14(2)25-19(22)16-6-4-5-15(11-16)12-26(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(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 [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).