2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

C23H32N2O7S — CID 99986111

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCOc1ccc(CCNc2ccc(S(=O)(=O)NCCCOC(C)C)cc2C(=O)O)cc1OC
InChIInChI=1S/C23H32N2O7S/c1-16(2)32-13-5-11-25-33(28,29)18-7-8-20(19(15-18)23(26)27)24-12-10-17-6-9-21(30-3)22(14-17)31-4/h6-9,14-16,24-25H,5,10-13H2,1-4H3,(H,26,27)
InChIKeyLKQTVQNMRBDTRY-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.15
Rot. Bonds14

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (PubChem CID 99986111) has the molecular formula C23H32N2O7S and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
PubChem CID99986111
Molecular FormulaC23H32N2O7S
Molecular Weight480.58 g/mol
Exact Mass480.19
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCOc1ccc(CCNc2ccc(S(=O)(=O)NCCCOC(C)C)cc2C(=O)O)cc1OC
InChIInChI=1S/C23H32N2O7S/c1-16(2)32-13-5-11-25-33(28,29)18-7-8-20(19(15-18)23(26)27)24-12-10-17-6-9-21(30-3)22(14-17)31-4/h6-9,14-16,24-25H,5,10-13H2,1-4H3,(H,26,27)
InChIKeyLKQTVQNMRBDTRY-UHFFFAOYSA-N
XLogP3.15
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.15
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-(3-methoxypropylamino)benzoic acid
CID 99985030
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
CID 99984969
2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986088
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid
CID 99986408
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986124
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983704
5-(benzylsulfamoyl)-2-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99984297
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99983180
2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982109

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (CID 99986111) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is COc1ccc(CCNc2ccc(S(=O)(=O)NCCCOC(C)C)cc2C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The InChIKey is LKQTVQNMRBDTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O7S/c1-16(2)32-13-5-11-25-33(28,29)18-7-8-20(19(15-18)23(26)27)24-12-10-17-6-9-21(30-3)22(14-17)31-4/h6-9,14-16,24-25H,5,10-13H2,1-4H3,(H,26,27).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid has a molecular weight of 480.58 g/mol, XLogP of 3.15, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99986111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).