N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide

C20H21ClN2O3S — CID 50740240

IUPACN-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ccc(Cl)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H21ClN2O3S/c1-27-9-8-15(18(24)22-14-6-4-13(21)5-7-14)23-19(25)16-11-2-3-12(10-11)17(16)20(23)26/h2-7,11-12,15-17H,8-10H2,1H3,(H,22,24)
InChIKeyUZZFOBZHJJQSEW-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.21
Rot. Bonds6

About N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide

N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide (PubChem CID 50740240) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide
PubChem CID50740240
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC NameN-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ccc(Cl)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H21ClN2O3S/c1-27-9-8-15(18(24)22-14-6-4-13(21)5-7-14)23-19(25)16-11-2-3-12(10-11)17(16)20(23)26/h2-7,11-12,15-17H,8-10H2,1H3,(H,22,24)
InChIKeyUZZFOBZHJJQSEW-UHFFFAOYSA-N
XLogP3.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98208692
N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 18851892
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 50740185
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
CID 50740192
1-(4-chlorophenyl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
CID 19164068
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethyl-4-methylsulfanylbutanamide
CID 50740238
(2R)-N-(3,4-dichlorophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylsulfanylbutanamide
CID 98055908
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 40966756
N,3-bis(4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774830
methyl 4-[[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]benzoate
CID 124791192
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide?
The IUPAC name of N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide (CID 50740240) is N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide is CSCCC(C(=O)Nc1ccc(Cl)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide?
The InChIKey is UZZFOBZHJJQSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-27-9-8-15(18(24)22-14-6-4-13(21)5-7-14)23-19(25)16-11-2-3-12(10-11)17(16)20(23)26/h2-7,11-12,15-17H,8-10H2,1H3,(H,22,24).
What are the key properties of N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide?
N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide has a molecular weight of 404.92 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 50740240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).