[2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate

C20H22N2O6S — CID 2585914

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H22N2O6S/c1-13-3-6-16(7-4-13)22-29(25,26)18-11-14(5-10-17(18)27-2)20(24)28-12-19(23)21-15-8-9-15/h3-7,10-11,15,22H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyPFUWXIONWWGZMQ-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.24
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2585914) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2585914
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H22N2O6S/c1-13-3-6-16(7-4-13)22-29(25,26)18-11-14(5-10-17(18)27-2)20(24)28-12-19(23)21-15-8-9-15/h3-7,10-11,15,22H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyPFUWXIONWWGZMQ-UHFFFAOYSA-N
XLogP2.24
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate (CID 2585914) is [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is PFUWXIONWWGZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13-3-6-16(7-4-13)22-29(25,26)18-11-14(5-10-17(18)27-2)20(24)28-12-19(23)21-15-8-9-15/h3-7,10-11,15,22H,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2585914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).