[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

C21H23ClN2O6S — CID 4693625

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NCC1CCCO1
InChIInChI=1S/C21H23ClN2O6S/c22-18-9-8-16(21(26)30-14-20(25)23-13-17-7-4-10-29-17)11-19(18)31(27,28)24-12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17,24H,4,7,10,12-14H2,(H,23,25)
InChIKeyIHPKCDSHVRVOHN-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.27
Rot. Bonds9

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 4693625) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID4693625
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NCC1CCCO1
InChIInChI=1S/C21H23ClN2O6S/c22-18-9-8-16(21(26)30-14-20(25)23-13-17-7-4-10-29-17)11-19(18)31(27,28)24-12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17,24H,4,7,10,12-14H2,(H,23,25)
InChIKeyIHPKCDSHVRVOHN-UHFFFAOYSA-N
XLogP2.27
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 4693625) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is IHPKCDSHVRVOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c22-18-9-8-16(21(26)30-14-20(25)23-13-17-7-4-10-29-17)11-19(18)31(27,28)24-12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17,24H,4,7,10,12-14H2,(H,23,25).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 466.94 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 4693625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).