methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate

C14H18BrNO4S — CID 102766551

IUPACmethyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C14H18BrNO4S/c1-20-14(17)11-2-3-12(13(15)6-11)8-16-7-10-4-5-21(18,19)9-10/h2-3,6,10,16H,4-5,7-9H2,1H3
InChIKeyBMFFCARVIILLNJ-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate

methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate (PubChem CID 102766551) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate
PubChem CID102766551
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Namemethyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C14H18BrNO4S/c1-20-14(17)11-2-3-12(13(15)6-11)8-16-7-10-4-5-21(18,19)9-10/h2-3,6,10,16H,4-5,7-9H2,1H3
InChIKeyBMFFCARVIILLNJ-UHFFFAOYSA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate 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

methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 47158153
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
CID 146371286
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate (CID 102766551) is methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCC2CCS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate?
The InChIKey is BMFFCARVIILLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-20-14(17)11-2-3-12(13(15)6-11)8-16-7-10-4-5-21(18,19)9-10/h2-3,6,10,16H,4-5,7-9H2,1H3.
What are the key properties of methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate?
methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate has a molecular weight of 376.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 102766551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).