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

C24H24FNO4S — CID 4179229

IUPACethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H24FNO4S/c1-3-30-24(27)21-10-8-20(9-11-21)17-26(16-19-6-4-18(2)5-7-19)31(28,29)23-14-12-22(25)13-15-23/h4-15H,3,16-17H2,1-2H3
InChIKeyUSTVILWBTJDXKL-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.70
Rot. Bonds8

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

ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate (PubChem CID 4179229) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
PubChem CID4179229
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Nameethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H24FNO4S/c1-3-30-24(27)21-10-8-20(9-11-21)17-26(16-19-6-4-18(2)5-7-19)31(28,29)23-14-12-22(25)13-15-23/h4-15H,3,16-17H2,1-2H3
InChIKeyUSTVILWBTJDXKL-UHFFFAOYSA-N
XLogP4.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate (CID 4179229) is ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The InChIKey is USTVILWBTJDXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-3-30-24(27)21-10-8-20(9-11-21)17-26(16-19-6-4-18(2)5-7-19)31(28,29)23-14-12-22(25)13-15-23/h4-15H,3,16-17H2,1-2H3.
What are the key properties of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate has a molecular weight of 441.52 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 4179229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).