[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate

C24H23NO6S — CID 42978874

IUPAC[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H23NO6S/c1-17(30-24(27)19-10-8-18(9-11-19)16-32(2,28)29)23(26)25-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-15,17H,16H2,1-2H3,(H,25,26)
InChIKeyCCFOVINBHFGCMW-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.21
Rot. Bonds8

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 42978874) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID42978874
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H23NO6S/c1-17(30-24(27)19-10-8-18(9-11-19)16-32(2,28)29)23(26)25-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-15,17H,16H2,1-2H3,(H,25,26)
InChIKeyCCFOVINBHFGCMW-UHFFFAOYSA-N
XLogP4.21
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753088
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791759
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752987
[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 26919544

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 42978874) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate is CC(OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is CCFOVINBHFGCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-17(30-24(27)19-10-8-18(9-11-19)16-32(2,28)29)23(26)25-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-15,17H,16H2,1-2H3,(H,25,26).
What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 453.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 42978874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).