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

C21H28N2O7S — CID 99985030

IUPAC5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid
SMILESCOCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O
InChIInChI=1S/C21H28N2O7S/c1-28-12-4-10-22-18-7-6-16(14-17(18)21(24)25)31(26,27)23-11-9-15-5-8-19(29-2)20(13-15)30-3/h5-8,13-14,22-23H,4,9-12H2,1-3H3,(H,24,25)
InChIKeyBTEHTXHHAWWUFA-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.37
Rot. Bonds13

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

5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid (PubChem CID 99985030) has the molecular formula C21H28N2O7S and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid
PubChem CID99985030
Molecular FormulaC21H28N2O7S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid
SMILESCOCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O
InChIInChI=1S/C21H28N2O7S/c1-28-12-4-10-22-18-7-6-16(14-17(18)21(24)25)31(26,27)23-11-9-15-5-8-19(29-2)20(13-15)30-3/h5-8,13-14,22-23H,4,9-12H2,1-3H3,(H,24,25)
InChIKeyBTEHTXHHAWWUFA-UHFFFAOYSA-N
XLogP2.37
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
CID 99984969
2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986111
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid
CID 60658564
2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid
CID 99986408
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
5-(benzylsulfamoyl)-2-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99984297
4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
CID 99979525
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid (CID 99985030) is 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid is COCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid?
The InChIKey is BTEHTXHHAWWUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7S/c1-28-12-4-10-22-18-7-6-16(14-17(18)21(24)25)31(26,27)23-11-9-15-5-8-19(29-2)20(13-15)30-3/h5-8,13-14,22-23H,4,9-12H2,1-3H3,(H,24,25).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid?
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid has a molecular weight of 452.53 g/mol, XLogP of 2.37, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid is sourced from PubChem (CID 99985030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).