(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate

C18H17NO6S — CID 8836877

IUPAC(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)c2ccccc2)c1
InChIInChI=1S/C18H17NO6S/c1-26(23,24)12-13-6-5-9-15(10-13)18(22)25-11-16(20)19-17(21)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,20,21)
InChIKeySUQKRQPLGRTOHR-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.34
Rot. Bonds6

About (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate

(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836877) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
PubChem CID8836877
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)c2ccccc2)c1
InChIInChI=1S/C18H17NO6S/c1-26(23,24)12-13-6-5-9-15(10-13)18(22)25-11-16(20)19-17(21)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,20,21)
InChIKeySUQKRQPLGRTOHR-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8974531
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836797
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836568
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296
(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825669
[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749348

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate (CID 8836877) is (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)c2ccccc2)c1.
What is the InChIKey of (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate?
The InChIKey is SUQKRQPLGRTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-26(23,24)12-13-6-5-9-15(10-13)18(22)25-11-16(20)19-17(21)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,20,21).
What are the key properties of (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate?
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate has a molecular weight of 375.40 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).