[2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate

C23H22N2O6S — CID 2456097

IUPAC[2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)NCc1ccccc1
InChIInChI=1S/C23H22N2O6S/c26-21-12-11-19(32(29,30)25-15-18-9-5-2-6-10-18)13-20(21)23(28)31-16-22(27)24-14-17-7-3-1-4-8-17/h1-13,25-26H,14-16H2,(H,24,27)
InChIKeyNVVNDPAZXQVRGA-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.34
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate

[2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate (PubChem CID 2456097) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
PubChem CID2456097
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)NCc1ccccc1
InChIInChI=1S/C23H22N2O6S/c26-21-12-11-19(32(29,30)25-15-18-9-5-2-6-10-18)13-20(21)23(28)31-16-22(27)24-14-17-7-3-1-4-8-17/h1-13,25-26H,14-16H2,(H,24,27)
InChIKeyNVVNDPAZXQVRGA-UHFFFAOYSA-N
XLogP2.34
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate (CID 2456097) is [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate is O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The InChIKey is NVVNDPAZXQVRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c26-21-12-11-19(32(29,30)25-15-18-9-5-2-6-10-18)13-20(21)23(28)31-16-22(27)24-14-17-7-3-1-4-8-17/h1-13,25-26H,14-16H2,(H,24,27).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
[2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate has a molecular weight of 454.50 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate is sourced from PubChem (CID 2456097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).