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

C21H18BrN3O4S — CID 4823636

IUPACN-(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
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C21H18BrN3O4S/c1-13-10-15(22)8-9-16(13)24-19(26)11-23-20(27)12-25-17-6-2-4-14-5-3-7-18(21(14)17)30(25,28)29/h2-10H,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyJVONTMGPOIZCKX-UHFFFAOYSA-N
MW488.36 g/mol
LogP3.17
Rot. Bonds5

About 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

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 (PubChem CID 4823636) has the molecular formula C21H18BrN3O4S and a molecular weight of 488.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID4823636
Molecular FormulaC21H18BrN3O4S
Molecular Weight488.36 g/mol
Exact Mass487.02
IUPAC NameN-(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
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C21H18BrN3O4S/c1-13-10-15(22)8-9-16(13)24-19(26)11-23-20(27)12-25-17-6-2-4-14-5-3-7-18(21(14)17)30(25,28)29/h2-10H,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyJVONTMGPOIZCKX-UHFFFAOYSA-N
XLogP3.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
2-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-N,N-diethylacetamide
CID 48532469
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
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-(methylamino)propyl]acetamide
CID 119431562
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-ethyl-6-methylphenyl)acetamide
CID 2701009
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
N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 4571286
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
N-(2-amino-2-ethylbutyl)-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;hydrochloride
CID 119641534
N-(3-amino-2-methylpropyl)-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;hydrochloride
CID 119995606
N-(4-bromo-2-methylphenyl)-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]acetamide
CID 17439537
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-(4-methoxyphenyl)acetamide
CID 1016562

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is JVONTMGPOIZCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4S/c1-13-10-15(22)8-9-16(13)24-19(26)11-23-20(27)12-25-17-6-2-4-14-5-3-7-18(21(14)17)30(25,28)29/h2-10H,11-12H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 488.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4823636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).