7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione

C14H16BrNO4S — CID 104521589

IUPAC7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCC(C(Br)c1ccc2c(c1)C(=O)N(C)C(=O)C2)S(C)(=O)=O
InChIInChI=1S/C14H16BrNO4S/c1-8(21(3,19)20)13(15)10-5-4-9-7-12(17)16(2)14(18)11(9)6-10/h4-6,8,13H,7H2,1-3H3
InChIKeyUAWXSTAYUUGQMV-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.71
Rot. Bonds3

About 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione

7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 104521589) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID104521589
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCC(C(Br)c1ccc2c(c1)C(=O)N(C)C(=O)C2)S(C)(=O)=O
InChIInChI=1S/C14H16BrNO4S/c1-8(21(3,19)20)13(15)10-5-4-9-7-12(17)16(2)14(18)11(9)6-10/h4-6,8,13H,7H2,1-3H3
InChIKeyUAWXSTAYUUGQMV-UHFFFAOYSA-N
XLogP1.71
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 114876177
7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63104651
2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione
CID 63095739
7-[amino(cyclobutyl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63095557
7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63107443
7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 114826983
7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63105791
5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 113422361
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137
5-amino-5-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)pentanoic acid
CID 63106874
7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63105215
7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63095384

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione (CID 104521589) is 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione is CC(C(Br)c1ccc2c(c1)C(=O)N(C)C(=O)C2)S(C)(=O)=O.
What is the InChIKey of 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is UAWXSTAYUUGQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-8(21(3,19)20)13(15)10-5-4-9-7-12(17)16(2)14(18)11(9)6-10/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione?
7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 374.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 104521589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).