4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide

C27H27FN4O4S — CID 24993115

IUPAC4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN4O4S/c1-35-21-9-6-19(16-18-12-14-36-15-13-18)25(17-21)31-26-27(30-24-5-3-2-4-23(24)29-26)32-37(33,34)22-10-7-20(28)8-11-22/h2-11,17-18H,12-16H2,1H3,(H,29,31)(H,30,32)
InChIKeyHKXBBAYRKNIRPB-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.29
Rot. Bonds8

About 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide

4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 24993115) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID24993115
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN4O4S/c1-35-21-9-6-19(16-18-12-14-36-15-13-18)25(17-21)31-26-27(30-24-5-3-2-4-23(24)29-26)32-37(33,34)22-10-7-20(28)8-11-22/h2-11,17-18H,12-16H2,1H3,(H,29,31)(H,30,32)
InChIKeyHKXBBAYRKNIRPB-UHFFFAOYSA-N
XLogP5.29
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-(3,5-Dimethoxyphenylamino)quinoxalin-2-yl)-4-fluorobenzenesulfonamide
CID 1627922
4-chloro-N-{3-[(3-methoxyphenyl)amino]-6-methylquinoxalin-2-yl}benzenesulfonamide
CID 4271420
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-[(dimethylamino)methyl]benzenesulfonamide
CID 16036739
N-(3-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)sulfonyl]quinolin-2-amine
CID 16024788
N-[4-[[3-(3-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 1317866
3-cyano-N-[3-(2,5-dimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 16046007
N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
CID 24884531
N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide
CID 24992143
N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
CID 24992145
N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]propane-1-sulfonamide
CID 24992147
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
CID 24992465
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide
CID 24992466

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide (CID 24993115) is 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide is COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is HKXBBAYRKNIRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-35-21-9-6-19(16-18-12-14-36-15-13-18)25(17-21)31-26-27(30-24-5-3-2-4-23(24)29-26)32-37(33,34)22-10-7-20(28)8-11-22/h2-11,17-18H,12-16H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide?
4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 522.60 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 24993115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).