N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide

C19H15BrN2O3S — CID 112795371

IUPACN-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
SMILESO=C(CCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H15BrN2O3S/c20-14-6-3-7-15(12-14)21-18(23)10-11-22-16-8-1-4-13-5-2-9-17(19(13)16)26(22,24)25/h1-9,12H,10-11H2,(H,21,23)
InChIKeyJCJQLIWRBWMVSK-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.14
Rot. Bonds4

About N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide

N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide (PubChem CID 112795371) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
PubChem CID112795371
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC NameN-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
SMILESO=C(CCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H15BrN2O3S/c20-14-6-3-7-15(12-14)21-18(23)10-11-22-16-8-1-4-13-5-2-9-17(19(13)16)26(22,24)25/h1-9,12H,10-11H2,(H,21,23)
InChIKeyJCJQLIWRBWMVSK-UHFFFAOYSA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanoic acid
CID 4962774
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 3373334
N-(4-anilinophenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 46554378
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-(3-fluoro-4-methylphenyl)acetamide
CID 2689441
N-(4-bromo-2-methylphenyl)-2-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]acetamide
CID 4823636
3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
CID 126478468
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 46764391
N-(3-cyclopentyloxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 30806938
4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-phenylbenzamide
CID 7778561
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-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 30875148
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 39412711
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-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4577385

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The IUPAC name of N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide (CID 112795371) is N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The canonical SMILES for N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide is O=C(CCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The InChIKey is JCJQLIWRBWMVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c20-14-6-3-7-15(12-14)21-18(23)10-11-22-16-8-1-4-13-5-2-9-17(19(13)16)26(22,24)25/h1-9,12H,10-11H2,(H,21,23).
What are the key properties of N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide has a molecular weight of 431.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide is sourced from PubChem (CID 112795371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).