methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate

C20H23F2NO4S — CID 66978802

IUPACmethyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate
SMILESCCC(CC)N(Cc1ccc(C(=O)OC)c(F)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23F2NO4S/c1-4-16(5-2)23(28(25,26)17-9-7-15(21)8-10-17)13-14-6-11-18(19(22)12-14)20(24)27-3/h6-12,16H,4-5,13H2,1-3H3
InChIKeyRLTQTXTZICLLCM-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.13
Rot. Bonds8

About methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate

methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate (PubChem CID 66978802) has the molecular formula C20H23F2NO4S and a molecular weight of 411.47 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate
PubChem CID66978802
Molecular FormulaC20H23F2NO4S
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate
SMILESCCC(CC)N(Cc1ccc(C(=O)OC)c(F)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23F2NO4S/c1-4-16(5-2)23(28(25,26)17-9-7-15(21)8-10-17)13-14-6-11-18(19(22)12-14)20(24)27-3/h6-12,16H,4-5,13H2,1-3H3
InChIKeyRLTQTXTZICLLCM-UHFFFAOYSA-N
XLogP4.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 103909616
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
CID 123657113
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450
methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate
CID 106698985
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate (CID 66978802) is methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate is CCC(CC)N(Cc1ccc(C(=O)OC)c(F)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate?
The InChIKey is RLTQTXTZICLLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO4S/c1-4-16(5-2)23(28(25,26)17-9-7-15(21)8-10-17)13-14-6-11-18(19(22)12-14)20(24)27-3/h6-12,16H,4-5,13H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate?
methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate has a molecular weight of 411.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate is sourced from PubChem (CID 66978802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).