(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate

C19H21NO6S — CID 2678014

IUPAC(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H21NO6S/c1-4-20(5-2)27(23,24)17-8-6-7-15(13-17)19(22)26-16-11-9-14(10-12-16)18(21)25-3/h6-13H,4-5H2,1-3H3
InChIKeyDVSQLHLVRAATAR-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.72
Rot. Bonds7

About (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate

(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate (PubChem CID 2678014) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
PubChem CID2678014
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H21NO6S/c1-4-20(5-2)27(23,24)17-8-6-7-15(13-17)19(22)26-16-11-9-14(10-12-16)18(21)25-3/h6-13H,4-5H2,1-3H3
InChIKeyDVSQLHLVRAATAR-UHFFFAOYSA-N
XLogP2.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
[4-(4-fluorobenzoyl)phenyl] 3-(diethylsulfamoyl)benzoate
CID 2713487
(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 8961302
2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
CID 61012663
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965
methyl 3-[benzyl(ethyl)sulfamoyl]benzoate
CID 31701224
methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378658
(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8961276
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
methyl 3-[bromo(ethyl)sulfamoyl]benzoate
CID 155615787
methyl 3-[[4-(diethylsulfamoyl)benzoyl]oxymethyl]benzoate
CID 8705374
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate (CID 2678014) is (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate?
The InChIKey is DVSQLHLVRAATAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-4-20(5-2)27(23,24)17-8-6-7-15(13-17)19(22)26-16-11-9-14(10-12-16)18(21)25-3/h6-13H,4-5H2,1-3H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate?
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate has a molecular weight of 391.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2678014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).