[(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium

C25H24N3O5S2+ — CID 143906970

IUPAC[(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium
SMILESC=Cc1c(NS(=O)(=O)/C(C)=C/C(=C)[N+](=O)OC)cc(Sc2cccc3cccnc23)c(O)c1C=C
InChIInChI=1S/C25H23N3O5S2/c1-6-19-20(7-2)25(29)23(34-22-12-8-10-18-11-9-13-26-24(18)22)15-21(19)27-35(31,32)17(4)14-16(3)28(30)33-5/h6-15,27H,1-3H2,4-5H3/p+1/b17-14+
InChIKeyAJJNCWLSAJPZOE-SAPNQHFASA-O
MW510.62 g/mol
LogP5.88
Rot. Bonds10

About [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium

[(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium (PubChem CID 143906970) has the molecular formula C25H24N3O5S2+ and a molecular weight of 510.62 g/mol. Its IUPAC name is [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium
PubChem CID143906970
Molecular FormulaC25H24N3O5S2+
Molecular Weight510.62 g/mol
Exact Mass510.12
IUPAC Name[(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium
SMILESC=Cc1c(NS(=O)(=O)/C(C)=C/C(=C)[N+](=O)OC)cc(Sc2cccc3cccnc23)c(O)c1C=C
InChIInChI=1S/C25H23N3O5S2/c1-6-19-20(7-2)25(29)23(34-22-12-8-10-18-11-9-13-26-24(18)22)15-21(19)27-35(31,32)17(4)14-16(3)28(30)33-5/h6-15,27H,1-3H2,4-5H3/p+1/b17-14+
InChIKeyAJJNCWLSAJPZOE-SAPNQHFASA-O
XLogP5.88
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide
CID 156749759
(2E)-4-chloro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906950
(2Z)-3-fluoro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906943
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)quinoline-8-sulfonamide
CID 58565702
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 1296368
2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 58565699
3-ethoxy-N-(2-ethyl-4-hydroxy-3-prop-1-enyl-5-quinolin-8-ylsulfanylphenyl)benzenesulfonamide
CID 123243195
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)pyridine-3-sulfonamide
CID 58565726
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565619
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3-methylbenzenesulfonamide
CID 90278720
1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 58565564
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 144778813

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium?
The IUPAC name of [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium (CID 143906970) is [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium.
What is the SMILES notation for [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium?
The canonical SMILES for [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium is C=Cc1c(NS(=O)(=O)/C(C)=C/C(=C)[N+](=O)OC)cc(Sc2cccc3cccnc23)c(O)c1C=C.
What is the InChIKey of [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium?
The InChIKey is AJJNCWLSAJPZOE-SAPNQHFASA-O. The full InChI is InChI=1S/C25H23N3O5S2/c1-6-19-20(7-2)25(29)23(34-22-12-8-10-18-11-9-13-26-24(18)22)15-21(19)27-35(31,32)17(4)14-16(3)28(30)33-5/h6-15,27H,1-3H2,4-5H3/p+1/b17-14+.
What are the key properties of [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium?
[(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium has a molecular weight of 510.62 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium is sourced from PubChem (CID 143906970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).