4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide

C27H24F2N4O3S2 — CID 134181312

IUPAC4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
SMILESCc1cc(-c2nc3c(C)cc(OCCNS(=O)(=O)c4ccc(F)cc4)cc3s2)c2ncc(C(C)F)nc2c1
InChIInChI=1S/C27H24F2N4O3S2/c1-15-10-21(26-22(11-15)32-23(14-30-26)17(3)28)27-33-25-16(2)12-19(13-24(25)37-27)36-9-8-31-38(34,35)20-6-4-18(29)5-7-20/h4-7,10-14,17,31H,8-9H2,1-3H3
InChIKeyFQEUDUYPUPSXMB-UHFFFAOYSA-N
MW554.64 g/mol
LogP6.05
Rot. Bonds8

About 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide

4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 134181312) has the molecular formula C27H24F2N4O3S2 and a molecular weight of 554.64 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
PubChem CID134181312
Molecular FormulaC27H24F2N4O3S2
Molecular Weight554.64 g/mol
Exact Mass554.13
IUPAC Name4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
SMILESCc1cc(-c2nc3c(C)cc(OCCNS(=O)(=O)c4ccc(F)cc4)cc3s2)c2ncc(C(C)F)nc2c1
InChIInChI=1S/C27H24F2N4O3S2/c1-15-10-21(26-22(11-15)32-23(14-30-26)17(3)28)27-33-25-16(2)12-19(13-24(25)37-27)36-9-8-31-38(34,35)20-6-4-18(29)5-7-20/h4-7,10-14,17,31H,8-9H2,1-3H3
InChIKeyFQEUDUYPUPSXMB-UHFFFAOYSA-N
XLogP6.05
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide
CID 134181151
4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
CID 134180972
4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
CID 164621177
N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
CID 164616976
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
1-[5-(6-methoxy-4-methyl-1,3-benzothiazol-2-yl)-7-methylquinoxalin-2-yl]-N,N-dimethylmethanamine
CID 134181346
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
N-[2-(4-fluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 30365742
N-[2-(4-ethoxyphenoxy)ethyl]-4-fluorobenzenesulfonamide
CID 40753911
N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide
CID 30365901
N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 30365872
4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole
CID 139522811

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (CID 134181312) is 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide is Cc1cc(-c2nc3c(C)cc(OCCNS(=O)(=O)c4ccc(F)cc4)cc3s2)c2ncc(C(C)F)nc2c1.
What is the InChIKey of 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
The InChIKey is FQEUDUYPUPSXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3S2/c1-15-10-21(26-22(11-15)32-23(14-30-26)17(3)28)27-33-25-16(2)12-19(13-24(25)37-27)36-9-8-31-38(34,35)20-6-4-18(29)5-7-20/h4-7,10-14,17,31H,8-9H2,1-3H3.
What are the key properties of 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?
4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 554.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 134181312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).