4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide

C28H28N6O2S — CID 25270283

IUPAC4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide
SMILESCCCCc1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C28H28N6O2S/c1-2-3-5-21-6-4-7-24(32-21)28-27(20-11-14-23-25(18-20)31-17-16-30-23)33-26(34-28)15-10-19-8-12-22(13-9-19)37(29,35)36/h4,6-9,11-14,16-18H,2-3,5,10,15H2,1H3,(H,33,34)(H2,29,35,36)
InChIKeyCABJHICCVKXTFT-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.86
Rot. Bonds9

About 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide

4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 25270283) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide
PubChem CID25270283
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide
SMILESCCCCc1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C28H28N6O2S/c1-2-3-5-21-6-4-7-24(32-21)28-27(20-11-14-23-25(18-20)31-17-16-30-23)33-26(34-28)15-10-19-8-12-22(13-9-19)37(29,35)36/h4,6-9,11-14,16-18H,2-3,5,10,15H2,1H3,(H,33,34)(H2,29,35,36)
InChIKeyCABJHICCVKXTFT-UHFFFAOYSA-N
XLogP4.86
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide (CID 25270283) is 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide is CCCCc1cccc(-c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1.
What is the InChIKey of 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is CABJHICCVKXTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-2-3-5-21-6-4-7-24(32-21)28-27(20-11-14-23-25(18-20)31-17-16-30-23)33-26(34-28)15-10-19-8-12-22(13-9-19)37(29,35)36/h4,6-9,11-14,16-18H,2-3,5,10,15H2,1H3,(H,33,34)(H2,29,35,36).
What are the key properties of 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide?
4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 512.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 25270283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).