methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate

C23H23NO4S — CID 139049969

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO4S/c1-17-13-15-20(16-14-17)29(26,27)24-22(23(25)28-2)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,21-22,24H,1-2H3/t22-/m0/s1
InChIKeyKOVXULSSJVCVGD-QFIPXVFZSA-N
MW409.51 g/mol
LogP3.65
Rot. Bonds7

About methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate (PubChem CID 139049969) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate
PubChem CID139049969
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO4S/c1-17-13-15-20(16-14-17)29(26,27)24-22(23(25)28-2)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,21-22,24H,1-2H3/t22-/m0/s1
InChIKeyKOVXULSSJVCVGD-QFIPXVFZSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate (CID 139049969) is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate?
The InChIKey is KOVXULSSJVCVGD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-17-13-15-20(16-14-17)29(26,27)24-22(23(25)28-2)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,21-22,24H,1-2H3/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate?
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate has a molecular weight of 409.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate is sourced from PubChem (CID 139049969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).