4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide

C26H26FN5O4S2 — CID 5072829

IUPAC4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C26H26FN5O4S2/c1-18-16-19(27)12-13-24(18)37(33,34)31-26-25(29-22-10-3-4-11-23(22)30-26)28-20-8-7-9-21(17-20)38(35,36)32-14-5-2-6-15-32/h3-4,7-13,16-17H,2,5-6,14-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyQDOFPOVTLHBPEA-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.80
Rot. Bonds7

About 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide

4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 5072829) has the molecular formula C26H26FN5O4S2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide
PubChem CID5072829
Molecular FormulaC26H26FN5O4S2
Molecular Weight555.66 g/mol
Exact Mass555.14
IUPAC Name4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C26H26FN5O4S2/c1-18-16-19(27)12-13-24(18)37(33,34)31-26-25(29-22-10-3-4-11-23(22)30-26)28-20-8-7-9-21(17-20)38(35,36)32-14-5-2-6-15-32/h3-4,7-13,16-17H,2,5-6,14-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyQDOFPOVTLHBPEA-UHFFFAOYSA-N
XLogP4.80
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 3963778
N-[3-(4-bromoanilino)quinoxalin-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 4548327
N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 4996463
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 100691399
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
N-[3-(3-bromoanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 2010811
N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1399157
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
N-[3-(3-ethylanilino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 1402552
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide (CID 5072829) is 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is QDOFPOVTLHBPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S2/c1-18-16-19(27)12-13-24(18)37(33,34)31-26-25(29-22-10-3-4-11-23(22)30-26)28-20-8-7-9-21(17-20)38(35,36)32-14-5-2-6-15-32/h3-4,7-13,16-17H,2,5-6,14-15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide?
4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 555.66 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 5072829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).