[2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C25H26N2O5S — CID 2419462

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O5S/c1-19-13-15-22(16-14-19)33(30,31)27(2)17-24(29)32-18-23(28)26-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,25H,17-18H2,1-2H3,(H,26,28)
InChIKeyJQOLIMZTOZQKFO-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.06
Rot. Bonds9

About [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2419462) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID2419462
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O5S/c1-19-13-15-22(16-14-19)33(30,31)27(2)17-24(29)32-18-23(28)26-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,25H,17-18H2,1-2H3,(H,26,28)
InChIKeyJQOLIMZTOZQKFO-UHFFFAOYSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 2419462) is [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is JQOLIMZTOZQKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-19-13-15-22(16-14-19)33(30,31)27(2)17-24(29)32-18-23(28)26-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,25H,17-18H2,1-2H3,(H,26,28).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 466.56 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2419462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).