(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate

C18H17NO6S — CID 7849505

IUPAC(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H17NO6S/c1-12-8-9-14(26(2,23)24)10-15(12)18(22)25-11-16(20)19-17(21)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,20,21)
InChIKeyWTRQVRUKBDLHFC-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.51
Rot. Bonds5

About (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate

(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849505) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849505
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H17NO6S/c1-12-8-9-14(26(2,23)24)10-15(12)18(22)25-11-16(20)19-17(21)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,20,21)
InChIKeyWTRQVRUKBDLHFC-UHFFFAOYSA-N
XLogP1.51
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-benzamido-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519727
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518241
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55311991
(2-benzamido-2-oxoethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523778
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
(2-benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792804
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849265
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7751982
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 9059206

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate (CID 7849505) is (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NC(=O)c1ccccc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is WTRQVRUKBDLHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-12-8-9-14(26(2,23)24)10-15(12)18(22)25-11-16(20)19-17(21)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,20,21).
What are the key properties of (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate?
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 375.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).