benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate

C22H20FNO4S — CID 154721309

IUPACbenzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FNO4S/c1-16-7-13-20(14-8-16)29(26,27)24-21(18-9-11-19(23)12-10-18)22(25)28-15-17-5-3-2-4-6-17/h2-14,21,24H,15H2,1H3/t21-/m0/s1
InChIKeyFTEDNVFRAPIFTQ-NRFANRHFSA-N
MW413.47 g/mol
LogP3.90
Rot. Bonds7

About benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate

benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 154721309) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID154721309
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Namebenzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FNO4S/c1-16-7-13-20(14-8-16)29(26,27)24-21(18-9-11-19(23)12-10-18)22(25)28-15-17-5-3-2-4-6-17/h2-14,21,24H,15H2,1H3/t21-/m0/s1
InChIKeyFTEDNVFRAPIFTQ-NRFANRHFSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate (CID 154721309) is benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is FTEDNVFRAPIFTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-16-7-13-20(14-8-16)29(26,27)24-21(18-9-11-19(23)12-10-18)22(25)28-15-17-5-3-2-4-6-17/h2-14,21,24H,15H2,1H3/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 413.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 154721309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).