[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C22H22N2O7S — CID 2116217

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C22H22N2O7S/c1-29-18-8-4-16(5-9-18)13-23-21(25)15-31-22(26)17-6-10-20(11-7-17)32(27,28)24-14-19-3-2-12-30-19/h2-12,24H,13-15H2,1H3,(H,23,25)
InChIKeyRRSVQDMQRHPZCT-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.24
Rot. Bonds10

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 2116217) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID2116217
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C22H22N2O7S/c1-29-18-8-4-16(5-9-18)13-23-21(25)15-31-22(26)17-6-10-20(11-7-17)32(27,28)24-14-19-3-2-12-30-19/h2-12,24H,13-15H2,1H3,(H,23,25)
InChIKeyRRSVQDMQRHPZCT-UHFFFAOYSA-N
XLogP2.24
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 2116217) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is RRSVQDMQRHPZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-29-18-8-4-16(5-9-18)13-23-21(25)15-31-22(26)17-6-10-20(11-7-17)32(27,28)24-14-19-3-2-12-30-19/h2-12,24H,13-15H2,1H3,(H,23,25).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 458.49 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 2116217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).