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

C21H25NO5S — CID 7753033

IUPAC[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCC(C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-14(2)17-9-11-19(12-10-17)22-20(23)15(3)27-21(24)18-7-5-16(6-8-18)13-28(4,25)26/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyDVMCLACMTQRBBL-HNNXBMFYSA-N
MW403.50 g/mol
LogP3.54
Rot. Bonds7

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

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753033) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753033
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCC(C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-14(2)17-9-11-19(12-10-17)22-20(23)15(3)27-21(24)18-7-5-16(6-8-18)13-28(4,25)26/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyDVMCLACMTQRBBL-HNNXBMFYSA-N
XLogP3.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[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-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] pyridine-4-carboxylate
CID 23971941
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7753033) is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate is CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is DVMCLACMTQRBBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-14(2)17-9-11-19(12-10-17)22-20(23)15(3)27-21(24)18-7-5-16(6-8-18)13-28(4,25)26/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).