benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

C22H21NO4S — CID 95242572

IUPACbenzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-21(19-10-6-3-7-11-19)22(24)27-16-18-8-4-2-5-9-18/h2-15,21,23H,16H2,1H3/t21-/m0/s1
InChIKeyISISGLWHAAGRRN-NRFANRHFSA-N
MW395.48 g/mol
LogP3.76
Rot. Bonds7

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

benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 95242572) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
PubChem CID95242572
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namebenzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-21(19-10-6-3-7-11-19)22(24)27-16-18-8-4-2-5-9-18/h2-15,21,23H,16H2,1H3/t21-/m0/s1
InChIKeyISISGLWHAAGRRN-NRFANRHFSA-N
XLogP3.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (CID 95242572) is benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is ISISGLWHAAGRRN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-21(19-10-6-3-7-11-19)22(24)27-16-18-8-4-2-5-9-18/h2-15,21,23H,16H2,1H3/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 395.48 g/mol, XLogP of 3.76, 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-methylphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 95242572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).