[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate

C26H24N2O8S — CID 5167710

IUPAC[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O8S/c1-18-7-9-20(10-8-18)26(32)36-21-13-11-19(12-14-21)23(29)17-35-25(31)16-27-24(30)15-28-37(33,34)22-5-3-2-4-6-22/h2-14,28H,15-17H2,1H3,(H,27,30)
InChIKeyXILPORYJNGGRNS-UHFFFAOYSA-N
MW524.55 g/mol
LogP2.03
Rot. Bonds11

About [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate

[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate (PubChem CID 5167710) has the molecular formula C26H24N2O8S and a molecular weight of 524.55 g/mol. Its IUPAC name is [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
PubChem CID5167710
Molecular FormulaC26H24N2O8S
Molecular Weight524.55 g/mol
Exact Mass524.13
IUPAC Name[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O8S/c1-18-7-9-20(10-8-18)26(32)36-21-13-11-19(12-14-21)23(29)17-35-25(31)16-27-24(30)15-28-37(33,34)22-5-3-2-4-6-22/h2-14,28H,15-17H2,1H3,(H,27,30)
InChIKeyXILPORYJNGGRNS-UHFFFAOYSA-N
XLogP2.03
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 4266462
[4-[2-(2-benzamidoacetyl)oxyacetyl]phenyl] benzoate
CID 2067592
[4-[2-[2-[(3,5-ditert-butylbenzoyl)amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 4015800
[2-(cyclopropylamino)-2-oxoethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061234
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331100
benzhydryl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 4017007
[(1R)-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061289
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55316963
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
(3-methylphenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061287
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[2-[(2,2-diphenylacetyl)amino]acetyl]amino]acetate
CID 3920614

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate (CID 5167710) is [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
The InChIKey is XILPORYJNGGRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8S/c1-18-7-9-20(10-8-18)26(32)36-21-13-11-19(12-14-21)23(29)17-35-25(31)16-27-24(30)15-28-37(33,34)22-5-3-2-4-6-22/h2-14,28H,15-17H2,1H3,(H,27,30).
What are the key properties of [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate?
[4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate has a molecular weight of 524.55 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[[2-(benzenesulfonamido)acetyl]amino]acetyl]oxyacetyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 5167710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).