1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide

C11H9BrFN3O4S — CID 81337621

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
SMILESNS(=O)(=O)c1cn(Cc2ccc(F)c(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H9BrFN3O4S/c12-7-3-6(1-2-8(7)13)4-16-5-9(21(14,19)20)10(17)15-11(16)18/h1-3,5H,4H2,(H2,14,19,20)(H,15,17,18)
InChIKeyIAFPBYCXLWFROG-UHFFFAOYSA-N
MW378.18 g/mol
LogP0.13
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide

1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 81337621) has the molecular formula C11H9BrFN3O4S and a molecular weight of 378.18 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID81337621
Molecular FormulaC11H9BrFN3O4S
Molecular Weight378.18 g/mol
Exact Mass376.95
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
SMILESNS(=O)(=O)c1cn(Cc2ccc(F)c(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H9BrFN3O4S/c12-7-3-6(1-2-8(7)13)4-16-5-9(21(14,19)20)10(17)15-11(16)18/h1-3,5H,4H2,(H2,14,19,20)(H,15,17,18)
InChIKeyIAFPBYCXLWFROG-UHFFFAOYSA-N
XLogP0.13
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79785357
1-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610
1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 114935276
1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 115557364
1-[(5-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 105376392
1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 3050978
5-amino-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 82918396
4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106698855
5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 44594485
1-(2-methylpropyl)-2,4-dioxopyrimidine-5-sulfonamide
CID 81340538
5-bromo-1-[(3,4-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 55237113
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide (CID 81337621) is 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide is NS(=O)(=O)c1cn(Cc2ccc(F)c(Br)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is IAFPBYCXLWFROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O4S/c12-7-3-6(1-2-8(7)13)4-16-5-9(21(14,19)20)10(17)15-11(16)18/h1-3,5H,4H2,(H2,14,19,20)(H,15,17,18).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide?
1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 378.18 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 81337621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).