3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid

C19H17BrN4O6S — CID 164934864

IUPAC3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESO=C(O)c1c(Nc2c(S(=O)(=O)N3CCOCC3)cnc3ccc(Br)cc23)ccc[n+]1[O-]
InChIInChI=1S/C19H17BrN4O6S/c20-12-3-4-14-13(10-12)17(22-15-2-1-5-24(27)18(15)19(25)26)16(11-21-14)31(28,29)23-6-8-30-9-7-23/h1-5,10-11H,6-9H2,(H,21,22)(H,25,26)
InChIKeyXQGMAWIYVBXKRY-UHFFFAOYSA-N
MW509.34 g/mol
LogP2.09
Rot. Bonds5

About 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid

3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid (PubChem CID 164934864) has the molecular formula C19H17BrN4O6S and a molecular weight of 509.34 g/mol. Its IUPAC name is 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid
PubChem CID164934864
Molecular FormulaC19H17BrN4O6S
Molecular Weight509.34 g/mol
Exact Mass508.01
IUPAC Name3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESO=C(O)c1c(Nc2c(S(=O)(=O)N3CCOCC3)cnc3ccc(Br)cc23)ccc[n+]1[O-]
InChIInChI=1S/C19H17BrN4O6S/c20-12-3-4-14-13(10-12)17(22-15-2-1-5-24(27)18(15)19(25)26)16(11-21-14)31(28,29)23-6-8-30-9-7-23/h1-5,10-11H,6-9H2,(H,21,22)(H,25,26)
InChIKeyXQGMAWIYVBXKRY-UHFFFAOYSA-N
XLogP2.09
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid with MolForge

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Related Compounds

2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-6-methoxybenzoic acid
CID 155235436
4-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-3-propylbenzoic acid
CID 172550818
2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 171781277
6-bromo-4-(morpholin-4-ylamino)quinoline-3-carboxylic acid
CID 166645341
3-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-5-sulfamoylbenzoic acid
CID 172550822
2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid
CID 155245532
6-morpholin-4-ylsulfonylquinoline-3,4-dicarboxylic acid
CID 11682116
3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid
CID 167586805
2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
CID 155235404
N-(2-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 167792664
6-bromo-4-morpholin-4-ylquinoline-3-carbaldehyde
CID 141453765
6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine
CID 66715661

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid?
The IUPAC name of 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid (CID 164934864) is 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid is O=C(O)c1c(Nc2c(S(=O)(=O)N3CCOCC3)cnc3ccc(Br)cc23)ccc[n+]1[O-].
What is the InChIKey of 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid?
The InChIKey is XQGMAWIYVBXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O6S/c20-12-3-4-14-13(10-12)17(22-15-2-1-5-24(27)18(15)19(25)26)16(11-21-14)31(28,29)23-6-8-30-9-7-23/h1-5,10-11H,6-9H2,(H,21,22)(H,25,26).
What are the key properties of 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid?
3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid has a molecular weight of 509.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 164934864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).