methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate

C22H25ClFNO4S — CID 90364669

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCC(CF)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClFNO4S/c1-29-22(26)18-7-5-16(6-8-18)15-25(20-4-2-3-17(13-20)14-24)30(27,28)21-11-9-19(23)10-12-21/h5-12,17,20H,2-4,13-15H2,1H3
InChIKeyAOYILLQGTIBTCM-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.85
Rot. Bonds7

About methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate (PubChem CID 90364669) has the molecular formula C22H25ClFNO4S and a molecular weight of 453.96 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate
PubChem CID90364669
Molecular FormulaC22H25ClFNO4S
Molecular Weight453.96 g/mol
Exact Mass453.12
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCC(CF)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClFNO4S/c1-29-22(26)18-7-5-16(6-8-18)15-25(20-4-2-3-17(13-20)14-24)30(27,28)21-11-9-19(23)10-12-21/h5-12,17,20H,2-4,13-15H2,1H3
InChIKeyAOYILLQGTIBTCM-UHFFFAOYSA-N
XLogP4.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
CID 58718454
methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
CID 2909473
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 58718491
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
CID 78107937
methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10301939
methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10143749
methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 123364100
methyl 4-[[(4-methoxyphenyl)sulfonyl-[1-(2-methylpropanoyl)piperidin-3-yl]amino]methyl]benzoate
CID 58718475
methyl 4-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]sulfamoyl]benzoate
CID 26540361
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate (CID 90364669) is methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C2CCCC(CF)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate?
The InChIKey is AOYILLQGTIBTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO4S/c1-29-22(26)18-7-5-16(6-8-18)15-25(20-4-2-3-17(13-20)14-24)30(27,28)21-11-9-19(23)10-12-21/h5-12,17,20H,2-4,13-15H2,1H3.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate has a molecular weight of 453.96 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 90364669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).