methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate

C13H16FNO4S — CID 43715483

IUPACmethyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-19-13(16)11-8-10(2-3-12(11)14)15-9-4-6-20(17,18)7-5-9/h2-3,8-9,15H,4-7H2,1H3
InChIKeyNALDTNDHMPRCAB-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.60
Rot. Bonds3

About methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate

methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate (PubChem CID 43715483) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
PubChem CID43715483
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Namemethyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-19-13(16)11-8-10(2-3-12(11)14)15-9-4-6-20(17,18)7-5-9/h2-3,8-9,15H,4-7H2,1H3
InChIKeyNALDTNDHMPRCAB-UHFFFAOYSA-N
XLogP1.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate 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 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
CID 106593918
methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
CID 79730467
methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
CID 64596414
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
methyl 2-fluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43715386
methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate
CID 107448128
methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
CID 79834485
N-(3-chloro-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43511704
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
CID 43721635
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
CID 43719371
4-[(1,1-dioxothian-4-yl)amino]-2-methylbenzoic acid
CID 81282018

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate (CID 43715483) is methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate is COC(=O)c1cc(NC2CCS(=O)(=O)CC2)ccc1F.
What is the InChIKey of methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate?
The InChIKey is NALDTNDHMPRCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-19-13(16)11-8-10(2-3-12(11)14)15-9-4-6-20(17,18)7-5-9/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate?
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate has a molecular weight of 301.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate is sourced from PubChem (CID 43715483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).