ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate

C25H26FNO4S — CID 3582652

IUPACethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C25H26FNO4S/c1-4-31-25(28)21-11-9-20(10-12-21)16-27(17-22-8-6-5-7-18(22)2)32(29,30)23-13-14-24(26)19(3)15-23/h5-15H,4,16-17H2,1-3H3
InChIKeySDRBDXZZKJGXQR-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.01
Rot. Bonds8

About ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate

ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate (PubChem CID 3582652) 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-[(2-methylphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
PubChem CID3582652
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Nameethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C25H26FNO4S/c1-4-31-25(28)21-11-9-20(10-12-21)16-27(17-22-8-6-5-7-18(22)2)32(29,30)23-13-14-24(26)19(3)15-23/h5-15H,4,16-17H2,1-3H3
InChIKeySDRBDXZZKJGXQR-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate (CID 3582652) is ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(F)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate?
The InChIKey is SDRBDXZZKJGXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-4-31-25(28)21-11-9-20(10-12-21)16-27(17-22-8-6-5-7-18(22)2)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-[(2-methylphenyl)methyl]amino]methyl]benzoate?
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-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-[(2-methylphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 3582652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).