N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C18H18N2O4S — CID 8708927

IUPACN-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESC[C@H](CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C18H18N2O4S/c1-13(14-7-3-2-4-8-14)11-19-17(21)12-20-18(22)15-9-5-6-10-16(15)25(20,23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyDFHZWJXKPDJYQC-CYBMUJFWSA-N
MW358.42 g/mol
LogP1.75
Rot. Bonds5

About N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 8708927) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID8708927
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESC[C@H](CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C18H18N2O4S/c1-13(14-7-3-2-4-8-14)11-19-17(21)12-20-18(22)15-9-5-6-10-16(15)25(20,23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyDFHZWJXKPDJYQC-CYBMUJFWSA-N
XLogP1.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2S)-2-phenylpropyl]acetamide
CID 9456944
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133239611
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133238893
2-(8,10-dimethyl-5,5-dioxobenzo[c][2,1]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133231430
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylpropyl)acetamide
CID 4828663
N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290760
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
CID 4904641
2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 93072293
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 8708927) is N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is C[C@H](CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is DFHZWJXKPDJYQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-13(14-7-3-2-4-8-14)11-19-17(21)12-20-18(22)15-9-5-6-10-16(15)25(20,23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 358.42 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 8708927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).