ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate

C25H26FNO4S — CID 4179232

IUPACethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C25H26FNO4S/c1-4-31-25(28)22-11-9-21(10-12-22)17-27(16-20-7-5-18(2)6-8-20)32(29,30)23-13-14-24(26)19(3)15-23/h5-15H,4,16-17H2,1-3H3
InChIKeyBWUSCBFVKZVIMX-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.01
Rot. Bonds8

About ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate

ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate (PubChem CID 4179232) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
PubChem CID4179232
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Nameethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C25H26FNO4S/c1-4-31-25(28)22-11-9-21(10-12-22)17-27(16-20-7-5-18(2)6-8-20)32(29,30)23-13-14-24(26)19(3)15-23/h5-15H,4,16-17H2,1-3H3
InChIKeyBWUSCBFVKZVIMX-UHFFFAOYSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 46371328
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate
CID 4053733
(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529928
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 20967392
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
CID 15423577
ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295389
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate (CID 4179232) is ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The InChIKey is BWUSCBFVKZVIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-4-31-25(28)22-11-9-21(10-12-22)17-27(16-20-7-5-18(2)6-8-20)32(29,30)23-13-14-24(26)19(3)15-23/h5-15H,4,16-17H2,1-3H3.
What are the key properties of ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate has a molecular weight of 455.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 4179232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).