[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate

C18H17NO6S — CID 2670960

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H17NO6S/c1-12(20)15-5-3-4-6-16(15)19-17(21)11-25-18(22)13-7-9-14(10-8-13)26(2,23)24/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyXKWCPXMXIVMIMS-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.09
Rot. Bonds6

About [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2670960) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2670960
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H17NO6S/c1-12(20)15-5-3-4-6-16(15)19-17(21)11-25-18(22)13-7-9-14(10-8-13)26(2,23)24/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyXKWCPXMXIVMIMS-UHFFFAOYSA-N
XLogP2.09
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]benzoate
CID 2668483
[2-(2-acetylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557443
[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631779
[2-(2-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(2-acetylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2408217
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
[2-(2-acetylanilino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322245
methyl 2-[[2-[4-(dimethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 2603679
[2-(2-acetylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17419624
[2-(2-acetylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 30104288
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605484

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2670960) is [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is XKWCPXMXIVMIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-12(20)15-5-3-4-6-16(15)19-17(21)11-25-18(22)13-7-9-14(10-8-13)26(2,23)24/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 375.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2670960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).