3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid

C20H24N2O5S — CID 7516649

IUPAC3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCCN(CC)C(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-5-22(6-2)19(23)15-7-9-17(10-8-15)21-28(26,27)18-12-16(20(24)25)11-13(3)14(18)4/h7-12,21H,5-6H2,1-4H3,(H,24,25)
InChIKeyHTCKGVRXMOZWFO-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.28
Rot. Bonds7

About 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid

3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 7516649) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID7516649
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCCN(CC)C(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-5-22(6-2)19(23)15-7-9-17(10-8-15)21-28(26,27)18-12-16(20(24)25)11-13(3)14(18)4/h7-12,21H,5-6H2,1-4H3,(H,24,25)
InChIKeyHTCKGVRXMOZWFO-UHFFFAOYSA-N
XLogP3.28
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate
CID 9234909
N,N-diethyl-4-[(2-methoxyphenyl)sulfonylamino]benzamide
CID 4786362
3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516474
N,N-diethyl-4-(propylsulfonylamino)benzamide
CID 60640578
4-[(2-chloro-3-pyridinyl)sulfonylamino]-N,N-diethylbenzamide
CID 24621380
3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
CID 24622089
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
4-[(3,4-dimethylphenyl)sulfamoyl]-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 78796492
N,N-diethyl-4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 47516560

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid (CID 7516649) is 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid is CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)cc1.
What is the InChIKey of 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is HTCKGVRXMOZWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-22(6-2)19(23)15-7-9-17(10-8-15)21-28(26,27)18-12-16(20(24)25)11-13(3)14(18)4/h7-12,21H,5-6H2,1-4H3,(H,24,25).
What are the key properties of 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid?
3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 404.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 7516649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).