[(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C17H18FNO4S — CID 7839481

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S/c1-12-3-9-16(10-4-12)24(21,22)19-11-17(20)23-13(2)14-5-7-15(18)8-6-14/h3-10,13,19H,11H2,1-2H3/t13-/m0/s1
InChIKeyFKIINRPGMNKCNA-ZDUSSCGKSA-N
MW351.40 g/mol
LogP2.72
Rot. Bonds6

About [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7839481) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID7839481
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S/c1-12-3-9-16(10-4-12)24(21,22)19-11-17(20)23-13(2)14-5-7-15(18)8-6-14/h3-10,13,19H,11H2,1-2H3/t13-/m0/s1
InChIKeyFKIINRPGMNKCNA-ZDUSSCGKSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 7839481) is [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is FKIINRPGMNKCNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12-3-9-16(10-4-12)24(21,22)19-11-17(20)23-13(2)14-5-7-15(18)8-6-14/h3-10,13,19H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 351.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7839481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).