2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid

C16H24N2O6S — CID 131949145

IUPAC2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCN2CCCC(CO)C2)ccc1O
InChIInChI=1S/C16H24N2O6S/c19-11-12-3-1-7-18(10-12)8-2-6-17-25(23,24)13-4-5-15(20)14(9-13)16(21)22/h4-5,9,12,17,19-20H,1-3,6-8,10-11H2,(H,21,22)
InChIKeyNANKLXDCOHWARD-UHFFFAOYSA-N
MW372.44 g/mol
LogP0.46
Rot. Bonds8

About 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid

2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid (PubChem CID 131949145) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid
PubChem CID131949145
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCN2CCCC(CO)C2)ccc1O
InChIInChI=1S/C16H24N2O6S/c19-11-12-3-1-7-18(10-12)8-2-6-17-25(23,24)13-4-5-15(20)14(9-13)16(21)22/h4-5,9,12,17,19-20H,1-3,6-8,10-11H2,(H,21,22)
InChIKeyNANKLXDCOHWARD-UHFFFAOYSA-N
XLogP0.46
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclohexylmethylsulfamoyl)-2-hydroxybenzoic acid
CID 43091618
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
2-hydroxy-5-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
CID 8891748
N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-4-methylthiophene-2-sulfonamide
CID 131909580
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383
5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327
2-hydroxy-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 82940283
2-hydroxy-5-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 60727298
2-amino-5-hydroxy-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 131951666
2-chloro-5-(2-cyclopentylethylsulfamoyl)benzoic acid
CID 60734449
2-hydroxy-5-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid
CID 61463014
2-hydroxy-5-[2-(methylsulfamoyl)ethylsulfamoyl]benzoic acid
CID 106335055

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid (CID 131949145) is 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)NCCCN2CCCC(CO)C2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid?
The InChIKey is NANKLXDCOHWARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c19-11-12-3-1-7-18(10-12)8-2-6-17-25(23,24)13-4-5-15(20)14(9-13)16(21)22/h4-5,9,12,17,19-20H,1-3,6-8,10-11H2,(H,21,22).
What are the key properties of 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid?
2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid has a molecular weight of 372.44 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid is sourced from PubChem (CID 131949145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).