methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate

C20H19ClF2N2O5S — CID 140894082

IUPACmethyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C20H19ClF2N2O5S/c1-30-19(26)13-2-3-14(18(23)10-13)12-25(15-4-5-17(22)16(21)11-15)20(27)24-6-8-31(28,29)9-7-24/h2-5,10-11H,6-9,12H2,1H3
InChIKeyYSGWWRYWRCHMGH-UHFFFAOYSA-N
MW472.90 g/mol
LogP3.26
Rot. Bonds4

About methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate

methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate (PubChem CID 140894082) has the molecular formula C20H19ClF2N2O5S and a molecular weight of 472.90 g/mol. Its IUPAC name is methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
PubChem CID140894082
Molecular FormulaC20H19ClF2N2O5S
Molecular Weight472.90 g/mol
Exact Mass472.07
IUPAC Namemethyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C20H19ClF2N2O5S/c1-30-19(26)13-2-3-14(18(23)10-13)12-25(15-4-5-17(22)16(21)11-15)20(27)24-6-8-31(28,29)9-7-24/h2-5,10-11H,6-9,12H2,1H3
InChIKeyYSGWWRYWRCHMGH-UHFFFAOYSA-N
XLogP3.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894183
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894448
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate
CID 140894414
N-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895144
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate (CID 140894082) is methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate?
The InChIKey is YSGWWRYWRCHMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O5S/c1-30-19(26)13-2-3-14(18(23)10-13)12-25(15-4-5-17(22)16(21)11-15)20(27)24-6-8-31(28,29)9-7-24/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate?
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate has a molecular weight of 472.90 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 140894082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).