methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate

C17H22FNO4S — CID 69357771

IUPACmethyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1F
InChIInChI=1S/C17H22FNO4S/c1-23-17(20)14-10-13(12-6-2-3-7-12)11-15(16(14)18)19-8-4-5-9-24(19,21)22/h10-12H,2-9H2,1H3
InChIKeyDSPNNUDAAALQNA-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.20
Rot. Bonds3

About methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate

methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate (PubChem CID 69357771) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate
PubChem CID69357771
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Namemethyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1F
InChIInChI=1S/C17H22FNO4S/c1-23-17(20)14-10-13(12-6-2-3-7-12)11-15(16(14)18)19-8-4-5-9-24(19,21)22/h10-12H,2-9H2,1H3
InChIKeyDSPNNUDAAALQNA-UHFFFAOYSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate with MolForge

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Related Compounds

methyl 3-cyclopent-3-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69358817
methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate
CID 69357544
2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid
CID 116814440
methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
CID 69358968
N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide
CID 45492358
N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-2-fluorobenzamide
CID 112505411
methyl 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)benzoate
CID 58484747
methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69357814
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
CID 69358069
methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
CID 69357714
2-cyclopentyl-N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]propanamide
CID 110353572

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate?
The IUPAC name of methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate (CID 69357771) is methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate is COC(=O)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1F.
What is the InChIKey of methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate?
The InChIKey is DSPNNUDAAALQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-23-17(20)14-10-13(12-6-2-3-7-12)11-15(16(14)18)19-8-4-5-9-24(19,21)22/h10-12H,2-9H2,1H3.
What are the key properties of methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate?
methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate has a molecular weight of 355.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate is sourced from PubChem (CID 69357771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).