[2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C17H18N2O5S — CID 2358495

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C17H18N2O5S/c1-18-25(22,23)15-9-5-8-14(10-15)17(21)24-12-16(20)19-11-13-6-3-2-4-7-13/h2-10,18H,11-12H2,1H3,(H,19,20)
InChIKeyHDBPDDQRRUGMBK-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.07
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2358495) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2358495
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C17H18N2O5S/c1-18-25(22,23)15-9-5-8-14(10-15)17(21)24-12-16(20)19-11-13-6-3-2-4-7-13/h2-10,18H,11-12H2,1H3,(H,19,20)
InChIKeyHDBPDDQRRUGMBK-UHFFFAOYSA-N
XLogP1.07
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2358495) is [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is HDBPDDQRRUGMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-18-25(22,23)15-9-5-8-14(10-15)17(21)24-12-16(20)19-11-13-6-3-2-4-7-13/h2-10,18H,11-12H2,1H3,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 362.41 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2358495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).