(2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate

C19H19NO6S — CID 7168627

IUPAC(2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19NO6S/c1-14-7-9-16(10-8-14)27(24,25)12-11-18(22)26-13-17(21)20-19(23)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,21,23)
InChIKeyOXEHQZFEZNNTJS-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.66
Rot. Bonds7

About (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate

(2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168627) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168627
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19NO6S/c1-14-7-9-16(10-8-14)27(24,25)12-11-18(22)26-13-17(21)20-19(23)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,21,23)
InChIKeyOXEHQZFEZNNTJS-UHFFFAOYSA-N
XLogP1.66
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate (CID 7168627) is (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is OXEHQZFEZNNTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-14-7-9-16(10-8-14)27(24,25)12-11-18(22)26-13-17(21)20-19(23)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,21,23).
What are the key properties of (2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate?
(2-benzamido-2-oxoethyl) 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 389.43 g/mol, XLogP of 1.66, 7 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-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).