methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate

C20H26N2O4S — CID 92681479

IUPACmethyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
SMILESCCN(CC)Cc1ccc(NS(=O)(=O)Cc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-4-22(5-2)14-16-8-12-19(13-9-16)21-27(24,25)15-17-6-10-18(11-7-17)20(23)26-3/h6-13,21H,4-5,14-15H2,1-3H3
InChIKeyZLTADYYZWBTDKK-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.26
Rot. Bonds9

About methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate

methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate (PubChem CID 92681479) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
PubChem CID92681479
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
SMILESCCN(CC)Cc1ccc(NS(=O)(=O)Cc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-4-22(5-2)14-16-8-12-19(13-9-16)21-27(24,25)15-17-6-10-18(11-7-17)20(23)26-3/h6-13,21H,4-5,14-15H2,1-3H3
InChIKeyZLTADYYZWBTDKK-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
CID 43886174
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 34673655
methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate
CID 92671973
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylmethyl]benzoate
CID 28632468
methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
methyl 4-(dimethylsulfamoylamino)benzoate
CID 884458
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate
CID 54992792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate (CID 92681479) is methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate is CCN(CC)Cc1ccc(NS(=O)(=O)Cc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate?
The InChIKey is ZLTADYYZWBTDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-22(5-2)14-16-8-12-19(13-9-16)21-27(24,25)15-17-6-10-18(11-7-17)20(23)26-3/h6-13,21H,4-5,14-15H2,1-3H3.
What are the key properties of methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate?
methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate has a molecular weight of 390.51 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 92681479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).