5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid

C20H26N2O6S — CID 99984969

IUPAC5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
SMILESCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O
InChIInChI=1S/C20H26N2O6S/c1-4-10-21-17-7-6-15(13-16(17)20(23)24)29(25,26)22-11-9-14-5-8-18(27-2)19(12-14)28-3/h5-8,12-13,21-22H,4,9-11H2,1-3H3,(H,23,24)
InChIKeyDBPGFEUQOUITET-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.74
Rot. Bonds11

About 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid

5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid (PubChem CID 99984969) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
PubChem CID99984969
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
SMILESCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O
InChIInChI=1S/C20H26N2O6S/c1-4-10-21-17-7-6-15(13-16(17)20(23)24)29(25,26)22-11-9-14-5-8-18(27-2)19(12-14)28-3/h5-8,12-13,21-22H,4,9-11H2,1-3H3,(H,23,24)
InChIKeyDBPGFEUQOUITET-UHFFFAOYSA-N
XLogP2.74
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid
CID 99985030
2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986111
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid
CID 99986408
5-(benzylsulfamoyl)-2-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99984297
4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
CID 99979525
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240137
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
5-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-propylbenzamide
CID 100641388

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid (CID 99984969) is 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid is CCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid?
The InChIKey is DBPGFEUQOUITET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-4-10-21-17-7-6-15(13-16(17)20(23)24)29(25,26)22-11-9-14-5-8-18(27-2)19(12-14)28-3/h5-8,12-13,21-22H,4,9-11H2,1-3H3,(H,23,24).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid?
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid has a molecular weight of 422.50 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid is sourced from PubChem (CID 99984969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).