N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C20H22N2O4S — CID 133230741

IUPACN-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCCc1ccc(C(C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-15-8-10-16(11-9-15)14(2)21-19(23)12-13-22-20(24)17-6-4-5-7-18(17)27(22,25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyCAVJCZLDLBEYHM-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.66
Rot. Bonds6

About N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 133230741) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID133230741
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCCc1ccc(C(C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-15-8-10-16(11-9-15)14(2)21-19(23)12-13-22-20(24)17-6-4-5-7-18(17)27(22,25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyCAVJCZLDLBEYHM-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133220228
N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132661233
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 71296828
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319
N-[1-(4-ethylphenyl)ethyl]-2-phenylacetamide
CID 2854113
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 100733111
3-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]propanamide
CID 55657850
3-(benzimidazol-1-yl)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 134012965
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 94079547

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 133230741) is N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CCc1ccc(C(C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is CAVJCZLDLBEYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-15-8-10-16(11-9-15)14(2)21-19(23)12-13-22-20(24)17-6-4-5-7-18(17)27(22,25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 386.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 133230741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).