benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C23H22FNO4S — CID 54491296

IUPACbenzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H22FNO4S/c1-17-7-13-21(14-8-17)30(27,28)25-22(15-18-9-11-20(24)12-10-18)23(26)29-16-19-5-3-2-4-6-19/h2-14,22,25H,15-16H2,1H3/t22-/m0/s1
InChIKeyXVXFTCXBWSRBRV-QFIPXVFZSA-N
MW427.50 g/mol
LogP3.77
Rot. Bonds8

About benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 54491296) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID54491296
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Namebenzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H22FNO4S/c1-17-7-13-21(14-8-17)30(27,28)25-22(15-18-9-11-20(24)12-10-18)23(26)29-16-19-5-3-2-4-6-19/h2-14,22,25H,15-16H2,1H3/t22-/m0/s1
InChIKeyXVXFTCXBWSRBRV-QFIPXVFZSA-N
XLogP3.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 54491296) is benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is XVXFTCXBWSRBRV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-17-7-13-21(14-8-17)30(27,28)25-22(15-18-9-11-20(24)12-10-18)23(26)29-16-19-5-3-2-4-6-19/h2-14,22,25H,15-16H2,1H3/t22-/m0/s1.
What are the key properties of benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 427.50 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 54491296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).