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

C27H25FN4O3S2 — CID 134181151

IUPACN-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide
SMILESCCc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C27H25FN4O3S2/c1-4-19-15-29-26-22(11-16(2)12-23(26)31-19)27-32-25-17(3)13-20(14-24(25)36-27)35-10-9-30-37(33,34)21-7-5-18(28)6-8-21/h5-8,11-15,30H,4,9-10H2,1-3H3
InChIKeyKLVKZINGGHTVEQ-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.58
Rot. Bonds8

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

N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 134181151) has the molecular formula C27H25FN4O3S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide
PubChem CID134181151
Molecular FormulaC27H25FN4O3S2
Molecular Weight536.65 g/mol
Exact Mass536.14
IUPAC NameN-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide
SMILESCCc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C27H25FN4O3S2/c1-4-19-15-29-26-22(11-16(2)12-23(26)31-19)27-32-25-17(3)13-20(14-24(25)36-27)35-10-9-30-37(33,34)21-7-5-18(28)6-8-21/h5-8,11-15,30H,4,9-10H2,1-3H3
InChIKeyKLVKZINGGHTVEQ-UHFFFAOYSA-N
XLogP5.58
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
CID 134180972
4-fluoro-N-[2-[[2-[2-(1-fluoroethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
CID 134181312
N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide
CID 134181278
4-chloro-N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
CID 164621177
1-[5-(6-methoxy-4-methyl-1,3-benzothiazol-2-yl)-7-methylquinoxalin-2-yl]-N,N-dimethylmethanamine
CID 134181346
N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
CID 164616976
tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate
CID 175372502
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
N-[2-(4-ethoxyphenoxy)ethyl]-4-fluorobenzenesulfonamide
CID 40753911
4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole
CID 139522811
N-[2-(4-fluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 30365742
N-[2-(3,5-dimethylphenoxy)ethyl]-3-fluorobenzenesulfonamide
CID 30365901

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide (CID 134181151) is N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide is CCc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is KLVKZINGGHTVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S2/c1-4-19-15-29-26-22(11-16(2)12-23(26)31-19)27-32-25-17(3)13-20(14-24(25)36-27)35-10-9-30-37(33,34)21-7-5-18(28)6-8-21/h5-8,11-15,30H,4,9-10H2,1-3H3.
What are the key properties of N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 536.65 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-ethyl-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 134181151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).