4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid

C19H20N2O4S — CID 155260882

IUPAC4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid
SMILESCC(O)(CCc1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2cc1N
InChIInChI=1S/C19H20N2O4S/c1-19(22,11-10-13-6-8-15(9-7-13)26(23,24)25)18-16(20)12-14-4-2-3-5-17(14)21-18/h2-9,12,22H,10-11,20H2,1H3,(H,23,24,25)
InChIKeyJGMMMKZRUVVUSG-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.90
Rot. Bonds5

About 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid

4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid (PubChem CID 155260882) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid
PubChem CID155260882
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid
SMILESCC(O)(CCc1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2cc1N
InChIInChI=1S/C19H20N2O4S/c1-19(22,11-10-13-6-8-15(9-7-13)26(23,24)25)18-16(20)12-14-4-2-3-5-17(14)21-18/h2-9,12,22H,10-11,20H2,1H3,(H,23,24,25)
InChIKeyJGMMMKZRUVVUSG-UHFFFAOYSA-N
XLogP2.90
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid
CID 155717532
4-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 22621208
(2R)-4-(4-aminophenyl)-2-phenylbutan-2-ol
CID 175022996
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
CID 157153777
4-[2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-yloxymethyl]benzenesulfonic acid
CID 166949445
4-(2-trihydroxysilylethyl)benzenesulfonic acid
CID 10890738
3-(4-methylphenyl)sulfonylquinolin-2-amine
CID 1478074
CID 87562109
CID 87562109
3-pentylquinoline-2-sulfonic acid
CID 175263844
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid?
The IUPAC name of 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid (CID 155260882) is 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid?
The canonical SMILES for 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid is CC(O)(CCc1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2cc1N.
What is the InChIKey of 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid?
The InChIKey is JGMMMKZRUVVUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-19(22,11-10-13-6-8-15(9-7-13)26(23,24)25)18-16(20)12-14-4-2-3-5-17(14)21-18/h2-9,12,22H,10-11,20H2,1H3,(H,23,24,25).
What are the key properties of 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid?
4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid has a molecular weight of 372.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid is sourced from PubChem (CID 155260882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).