3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate

C21H27N3O6S — CID 41153424

IUPAC3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCC[NH+](CC)CCNC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1
InChIInChI=1S/C21H27N3O6S/c1-4-24(5-2)13-12-22-20(25)15-6-9-17(10-7-15)23-31(28,29)19-14-16(21(26)27)8-11-18(19)30-3/h6-11,14,23H,4-5,12-13H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyBGOJGAXPLKNJLM-UHFFFAOYSA-N
MW449.53 g/mol
LogP-0.49
Rot. Bonds11

About 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate

3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate (PubChem CID 41153424) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate.

Molecular Properties

Compound Name3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate
PubChem CID41153424
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCC[NH+](CC)CCNC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1
InChIInChI=1S/C21H27N3O6S/c1-4-24(5-2)13-12-22-20(25)15-6-9-17(10-7-15)23-31(28,29)19-14-16(21(26)27)8-11-18(19)30-3/h6-11,14,23H,4-5,12-13H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyBGOJGAXPLKNJLM-UHFFFAOYSA-N
XLogP-0.49
TPSA129.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate with MolForge

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Related Compounds

4-methoxy-N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55960480
N-[2-(diethylamino)ethyl]-4-[(2,5-dimethoxyphenyl)sulfonylamino]benzamide
CID 3585915
4-[(5-fluoro-2-methoxyphenyl)sulfonylamino]benzoate
CID 7312195
N-[2-[[3-[(4-ethylphenyl)sulfamoyl]-4-methoxybenzoyl]amino]ethyl]furan-2-carboxamide
CID 24660944
3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24663137
4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 2119868
4-methoxy-N-[3-(2-methoxyethoxy)propyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55408011
3-[(4-bromophenyl)sulfamoyl]-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26887067
4-methoxy-3-[(4-methylphenyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide
CID 55348301
3-[(4-bromophenyl)sulfamoyl]-N-butan-2-yl-4-methoxybenzamide
CID 43002606
3-[(4-bromophenyl)sulfamoyl]-4-methoxybenzamide
CID 166186504
3-[(4-ethylphenyl)sulfamoyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 24538441

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate?
The IUPAC name of 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate (CID 41153424) is 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate.
What is the SMILES notation for 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate?
The canonical SMILES for 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate is CC[NH+](CC)CCNC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1.
What is the InChIKey of 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate?
The InChIKey is BGOJGAXPLKNJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-4-24(5-2)13-12-22-20(25)15-6-9-17(10-7-15)23-31(28,29)19-14-16(21(26)27)8-11-18(19)30-3/h6-11,14,23H,4-5,12-13H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate?
3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate has a molecular weight of 449.53 g/mol, XLogP of -0.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(diethylazaniumyl)ethylcarbamoyl]phenyl]sulfamoyl]-4-methoxybenzoate is sourced from PubChem (CID 41153424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).