methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate

C14H18BrNO3S — CID 102766865

IUPACmethyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCS(=O)CC2)c(Br)c1
InChIInChI=1S/C14H18BrNO3S/c1-19-14(17)10-2-3-11(13(15)8-10)9-16-12-4-6-20(18)7-5-12/h2-3,8,12,16H,4-7,9H2,1H3
InChIKeyPDYXNKDWVXSSGR-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate

methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate (PubChem CID 102766865) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
PubChem CID102766865
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Namemethyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCS(=O)CC2)c(Br)c1
InChIInChI=1S/C14H18BrNO3S/c1-19-14(17)10-2-3-11(13(15)8-10)9-16-12-4-6-20(18)7-5-12/h2-3,8,12,16H,4-7,9H2,1H3
InChIKeyPDYXNKDWVXSSGR-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]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-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910
N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
CID 113479750
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate
CID 102766551

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate (CID 102766865) is methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCS(=O)CC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate?
The InChIKey is PDYXNKDWVXSSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-19-14(17)10-2-3-11(13(15)8-10)9-16-12-4-6-20(18)7-5-12/h2-3,8,12,16H,4-7,9H2,1H3.
What are the key properties of methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate?
methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate has a molecular weight of 360.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 102766865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).