4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide

C13H16BrNO4S — CID 78987536

IUPAC4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO4S/c1-19-12-6-10(14)2-3-11(12)13(16)15-7-9-4-5-20(17,18)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIZPQOEHRJGRMBA-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.62
Rot. Bonds4

About 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide

4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide (PubChem CID 78987536) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
PubChem CID78987536
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO4S/c1-19-12-6-10(14)2-3-11(12)13(16)15-7-9-4-5-20(17,18)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIZPQOEHRJGRMBA-UHFFFAOYSA-N
XLogP1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
CID 94020752
2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 60507504
4-bromo-N-[(3-chlorocyclohexyl)methyl]-2-methoxybenzamide
CID 106131969
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47158153
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 115368693
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
4-bromo-N-(1-cyclopropylpropan-2-yl)-2-methoxybenzamide
CID 78956600
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide?
The IUPAC name of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide (CID 78987536) is 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide is COc1cc(Br)ccc1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide?
The InChIKey is IZPQOEHRJGRMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-19-12-6-10(14)2-3-11(12)13(16)15-7-9-4-5-20(17,18)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide?
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide has a molecular weight of 362.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 78987536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).