N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide

C25H19BrN2O3S2 — CID 156749759

IUPACN-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide
SMILESC=Cc1c(NS(=O)(=O)c2ccc(Br)cc2)cc(Sc2cccc3cccnc23)c(O)c1C=C
InChIInChI=1S/C25H19BrN2O3S2/c1-3-19-20(4-2)25(29)23(32-22-9-5-7-16-8-6-14-27-24(16)22)15-21(19)28-33(30,31)18-12-10-17(26)11-13-18/h3-15,28-29H,1-2H2
InChIKeyCKBNCKLZUKZRDE-UHFFFAOYSA-N
MW539.48 g/mol
LogP6.94
Rot. Bonds7

About N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide

N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide (PubChem CID 156749759) has the molecular formula C25H19BrN2O3S2 and a molecular weight of 539.48 g/mol. Its IUPAC name is N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide
PubChem CID156749759
Molecular FormulaC25H19BrN2O3S2
Molecular Weight539.48 g/mol
Exact Mass538.00
IUPAC NameN-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide
SMILESC=Cc1c(NS(=O)(=O)c2ccc(Br)cc2)cc(Sc2cccc3cccnc23)c(O)c1C=C
InChIInChI=1S/C25H19BrN2O3S2/c1-3-19-20(4-2)25(29)23(32-22-9-5-7-16-8-6-14-27-24(16)22)15-21(19)28-33(30,31)18-12-10-17(26)11-13-18/h3-15,28-29H,1-2H2
InChIKeyCKBNCKLZUKZRDE-UHFFFAOYSA-N
XLogP6.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 1296368
[(3E)-4-[[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]sulfamoyl]penta-1,3-dien-2-yl]-methoxy-oxoazanium
CID 143906970
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)pyridine-3-sulfonamide
CID 58565726
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3-methylbenzenesulfonamide
CID 90278720
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)quinoline-8-sulfonamide
CID 58565702
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)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 58565724
(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)-2,3-dimethylbenzenesulfonamide
CID 58565619
2-ethoxy-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 58565699
(2E)-4-chloro-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)penta-2,4-diene-2-sulfonamide
CID 143906950
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 N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide (CID 156749759) is N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide is C=Cc1c(NS(=O)(=O)c2ccc(Br)cc2)cc(Sc2cccc3cccnc23)c(O)c1C=C.
What is the InChIKey of N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide?
The InChIKey is CKBNCKLZUKZRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O3S2/c1-3-19-20(4-2)25(29)23(32-22-9-5-7-16-8-6-14-27-24(16)22)15-21(19)28-33(30,31)18-12-10-17(26)11-13-18/h3-15,28-29H,1-2H2.
What are the key properties of N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide?
N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide has a molecular weight of 539.48 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(ethenyl)-4-hydroxy-5-quinolin-8-ylsulfanylphenyl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 156749759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).