N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C17H16N2O4S — CID 674949

IUPACN-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESC[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-12(13-7-3-2-4-8-13)18-16(20)11-19-17(21)14-9-5-6-10-15(14)24(19,22)23/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyVAXUKQROJSVAPE-GFCCVEGCSA-N
MW344.39 g/mol
LogP1.71
Rot. Bonds4

About N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 674949) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID674949
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC NameN-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESC[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-12(13-7-3-2-4-8-13)18-16(20)11-19-17(21)14-9-5-6-10-15(14)24(19,22)23/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyVAXUKQROJSVAPE-GFCCVEGCSA-N
XLogP1.71
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 674949) is N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is C[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is VAXUKQROJSVAPE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12(13-7-3-2-4-8-13)18-16(20)11-19-17(21)14-9-5-6-10-15(14)24(19,22)23/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 344.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 674949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).