ethyl 4-(3-methylsulfonylpropanoylamino)benzoate

C13H17NO5S — CID 43423779

IUPACethyl 4-(3-methylsulfonylpropanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C13H17NO5S/c1-3-19-13(16)10-4-6-11(7-5-10)14-12(15)8-9-20(2,17)18/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyLWUVABRRDHZMRP-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.24
Rot. Bonds6

About ethyl 4-(3-methylsulfonylpropanoylamino)benzoate

ethyl 4-(3-methylsulfonylpropanoylamino)benzoate (PubChem CID 43423779) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 4-(3-methylsulfonylpropanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-methylsulfonylpropanoylamino)benzoate
PubChem CID43423779
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nameethyl 4-(3-methylsulfonylpropanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C13H17NO5S/c1-3-19-13(16)10-4-6-11(7-5-10)14-12(15)8-9-20(2,17)18/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyLWUVABRRDHZMRP-UHFFFAOYSA-N
XLogP1.24
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
CID 40803216
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylsulfonylpropanoylamino)benzoate?
The IUPAC name of ethyl 4-(3-methylsulfonylpropanoylamino)benzoate (CID 43423779) is ethyl 4-(3-methylsulfonylpropanoylamino)benzoate.
What is the SMILES notation for ethyl 4-(3-methylsulfonylpropanoylamino)benzoate?
The canonical SMILES for ethyl 4-(3-methylsulfonylpropanoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)CCS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-(3-methylsulfonylpropanoylamino)benzoate?
The InChIKey is LWUVABRRDHZMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-19-13(16)10-4-6-11(7-5-10)14-12(15)8-9-20(2,17)18/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-(3-methylsulfonylpropanoylamino)benzoate?
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate has a molecular weight of 299.35 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylsulfonylpropanoylamino)benzoate is sourced from PubChem (CID 43423779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).