methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate

C21H20ClF2NO4S — CID 134568725

IUPACmethyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)C2CCS(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H20ClF2NO4S/c1-29-21(27)14-2-3-15(19(24)10-14)12-25(16-4-5-18(23)17(22)11-16)20(26)13-6-8-30(28)9-7-13/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyRHUUYLWSTGRSBA-UHFFFAOYSA-N
MW455.91 g/mol
LogP4.10
Rot. Bonds5

About methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate

methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate (PubChem CID 134568725) has the molecular formula C21H20ClF2NO4S and a molecular weight of 455.91 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate
PubChem CID134568725
Molecular FormulaC21H20ClF2NO4S
Molecular Weight455.91 g/mol
Exact Mass455.08
IUPAC Namemethyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)C2CCS(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H20ClF2NO4S/c1-29-21(27)14-2-3-15(19(24)10-14)12-25(16-4-5-18(23)17(22)11-16)20(26)13-6-8-30(28)9-7-13/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyRHUUYLWSTGRSBA-UHFFFAOYSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)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-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
methyl 4-[(3-chloro-4-fluoro-N-(2-phenylmethoxyacetyl)anilino)methyl]-3-fluorobenzoate
CID 126544431
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
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-1,1-dioxothiane-4-carboxamide;N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,1-dioxothiane-4-carboxamide
CID 161449889
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanesulfonamide;methyl 4-[[3-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]anilino]methyl]-3-fluorobenzoate
CID 159581821
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
CID 102766865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate (CID 134568725) is methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)C2CCS(=O)CC2)c2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate?
The InChIKey is RHUUYLWSTGRSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2NO4S/c1-29-21(27)14-2-3-15(19(24)10-14)12-25(16-4-5-18(23)17(22)11-16)20(26)13-6-8-30(28)9-7-13/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate?
methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate has a molecular weight of 455.91 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-fluoro-N-(1-oxothiane-4-carbonyl)anilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 134568725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).