ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate

C22H28FNO4S — CID 4174700

IUPACethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(F)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H28FNO4S/c1-5-28-21(25)7-6-12-24(15-19-8-10-20(23)11-9-19)29(26,27)22-17(3)13-16(2)14-18(22)4/h8-11,13-14H,5-7,12,15H2,1-4H3
InChIKeyZFRNGYVZULSFSW-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.29
Rot. Bonds9

About ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate

ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate (PubChem CID 4174700) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate
PubChem CID4174700
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Nameethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(F)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H28FNO4S/c1-5-28-21(25)7-6-12-24(15-19-8-10-20(23)11-9-19)29(26,27)22-17(3)13-16(2)14-18(22)4/h8-11,13-14H,5-7,12,15H2,1-4H3
InChIKeyZFRNGYVZULSFSW-UHFFFAOYSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.29
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)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate (CID 4174700) is ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate is CCOC(=O)CCCN(Cc1ccc(F)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate?
The InChIKey is ZFRNGYVZULSFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-5-28-21(25)7-6-12-24(15-19-8-10-20(23)11-9-19)29(26,27)22-17(3)13-16(2)14-18(22)4/h8-11,13-14H,5-7,12,15H2,1-4H3.
What are the key properties of ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate?
ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate has a molecular weight of 421.53 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 4174700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).