2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid

C21H28N2O5S — CID 99986408

IUPAC2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid
SMILESCOc1ccc(CCNc2ccc(S(=O)(=O)NCCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C21H28N2O5S/c1-15(2)10-13-23-29(26,27)18-8-9-20(19(14-18)21(24)25)22-12-11-16-4-6-17(28-3)7-5-16/h4-9,14-15,22-23H,10-13H2,1-3H3,(H,24,25)
InChIKeyBNHFFPGRMNJVKN-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.37
Rot. Bonds11

About 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid

2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid (PubChem CID 99986408) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid
PubChem CID99986408
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid
SMILESCOc1ccc(CCNc2ccc(S(=O)(=O)NCCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C21H28N2O5S/c1-15(2)10-13-23-29(26,27)18-8-9-20(19(14-18)21(24)25)22-12-11-16-4-6-17(28-3)7-5-16/h4-9,14-15,22-23H,10-13H2,1-3H3,(H,24,25)
InChIKeyBNHFFPGRMNJVKN-UHFFFAOYSA-N
XLogP3.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzylsulfamoyl)-2-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99984297
2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986111
2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
CID 45319790
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
CID 99984969
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983704
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid
CID 99985030
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(1-methoxypropan-2-ylamino)-5-(2-phenylethylsulfamoyl)benzoic acid
CID 132659590
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984785
N-[2-(4-methoxyphenyl)ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 110755601
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid (CID 99986408) is 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid is COc1ccc(CCNc2ccc(S(=O)(=O)NCCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid?
The InChIKey is BNHFFPGRMNJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15(2)10-13-23-29(26,27)18-8-9-20(19(14-18)21(24)25)22-12-11-16-4-6-17(28-3)7-5-16/h4-9,14-15,22-23H,10-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid?
2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid has a molecular weight of 420.53 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid is sourced from PubChem (CID 99986408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).