methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate

C20H23ClFN3O4S — CID 126545884

IUPACmethyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H23ClFN3O4S/c1-23-9-11-24(12-10-23)30(27,28)25(17-7-8-19(22)18(21)13-17)14-15-3-5-16(6-4-15)20(26)29-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLYAOQAUKWWQZDM-UHFFFAOYSA-N
MW455.94 g/mol
LogP2.76
Rot. Bonds6

About methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate

methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate (PubChem CID 126545884) has the molecular formula C20H23ClFN3O4S and a molecular weight of 455.94 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
PubChem CID126545884
Molecular FormulaC20H23ClFN3O4S
Molecular Weight455.94 g/mol
Exact Mass455.11
IUPAC Namemethyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H23ClFN3O4S/c1-23-9-11-24(12-10-23)30(27,28)25(17-7-8-19(22)18(21)13-17)14-15-3-5-16(6-4-15)20(26)29-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLYAOQAUKWWQZDM-UHFFFAOYSA-N
XLogP2.76
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
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
N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide
CID 126508848
methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2228942
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-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate
CID 126507609
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)acetamide
CID 50946845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate (CID 126545884) is methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate is COC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate?
The InChIKey is LYAOQAUKWWQZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4S/c1-23-9-11-24(12-10-23)30(27,28)25(17-7-8-19(22)18(21)13-17)14-15-3-5-16(6-4-15)20(26)29-2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate?
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate has a molecular weight of 455.94 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate is sourced from PubChem (CID 126545884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).