(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate

C25H24N2O6S — CID 2960892

IUPAC(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H24N2O6S/c28-23(15-27-25(30)21-9-5-2-6-10-21)26-16-24(29)33-17-19-11-13-22(14-12-19)34(31,32)18-20-7-3-1-4-8-20/h1-14H,15-18H2,(H,26,28)(H,27,30)
InChIKeyQUSNXDZQXCRWMA-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.25
Rot. Bonds10

About (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate

(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate (PubChem CID 2960892) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate.

Molecular Properties

Compound Name(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
PubChem CID2960892
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C25H24N2O6S/c28-23(15-27-25(30)21-9-5-2-6-10-21)26-16-24(29)33-17-19-11-13-22(14-12-19)34(31,32)18-20-7-3-1-4-8-20/h1-14H,15-18H2,(H,26,28)(H,27,30)
InChIKeyQUSNXDZQXCRWMA-UHFFFAOYSA-N
XLogP2.25
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
(4-methylsulfanylphenyl)methyl 2-benzamidoacetate
CID 7783424
N-(2-amino-2-methylpropyl)-4-benzylsulfonylbenzamide;hydrochloride
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(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
4-(benzenesulfonylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
CID 55762787
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715
benzyl 2-[[3-(methanesulfonamido)benzoyl]amino]acetate
CID 30581707
[2-amino-3-[(2-benzamidoacetyl)amino]-3-oxopropyl] 2-(phenylmethoxycarbonylamino)acetate
CID 163839739
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate?
The IUPAC name of (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate (CID 2960892) is (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate.
What is the SMILES notation for (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate?
The canonical SMILES for (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate is O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate?
The InChIKey is QUSNXDZQXCRWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c28-23(15-27-25(30)21-9-5-2-6-10-21)26-16-24(29)33-17-19-11-13-22(14-12-19)34(31,32)18-20-7-3-1-4-8-20/h1-14H,15-18H2,(H,26,28)(H,27,30).
What are the key properties of (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate?
(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate has a molecular weight of 480.54 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate is sourced from PubChem (CID 2960892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).