N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C20H22N2O4S — CID 9290760

IUPACN-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCC(C)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C20H22N2O4S/c1-14(2)16-9-7-15(8-10-16)11-12-21-19(23)13-22-20(24)17-5-3-4-6-18(17)27(22,25)26/h3-10,14H,11-13H2,1-2H3,(H,21,23)
InChIKeyQWFYMWGKYIGTDI-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.31
Rot. Bonds6

About N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 9290760) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID9290760
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCC(C)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C20H22N2O4S/c1-14(2)16-9-7-15(8-10-16)11-12-21-19(23)13-22-20(24)17-5-3-4-6-18(17)27(22,25)26/h3-10,14H,11-13H2,1-2H3,(H,21,23)
InChIKeyQWFYMWGKYIGTDI-UHFFFAOYSA-N
XLogP2.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.31
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-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 26661627
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]-N-(3-phenylpropyl)acetamide
CID 50790898
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581275
3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
CID 4904641
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 17200822
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 27796048
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-phenylethyl)acetamide
CID 2346811

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 9290760) is N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is CC(C)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is QWFYMWGKYIGTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14(2)16-9-7-15(8-10-16)11-12-21-19(23)13-22-20(24)17-5-3-4-6-18(17)27(22,25)26/h3-10,14H,11-13H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 386.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 9290760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).