2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid

C13H20N2O5S — CID 99983490

IUPAC2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
SMILESCCCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-2-3-6-14-12-5-4-10(9-11(12)13(17)18)21(19,20)15-7-8-16/h4-5,9,14-16H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyKCWBIEJRJURJDY-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.87
Rot. Bonds9

About 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid

2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid (PubChem CID 99983490) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
PubChem CID99983490
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
SMILESCCCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-2-3-6-14-12-5-4-10(9-11(12)13(17)18)21(19,20)15-7-8-16/h4-5,9,14-16H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyKCWBIEJRJURJDY-UHFFFAOYSA-N
XLogP0.87
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
CID 99982792
2-(benzylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983555
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99983659
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983704

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid?
The IUPAC name of 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid (CID 99983490) is 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid is CCCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O.
What is the InChIKey of 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid?
The InChIKey is KCWBIEJRJURJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-2-3-6-14-12-5-4-10(9-11(12)13(17)18)21(19,20)15-7-8-16/h4-5,9,14-16H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid?
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 99983490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).