2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C26H26FN5O2S — CID 67088498

IUPAC2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNc1nc2cc(-c3ncccc3-c3cc(F)ccc3S(N)(=O)=O)ccc2nc1CC1CCCCC1
InChIInChI=1S/C26H26FN5O2S/c27-18-9-11-24(35(29,33)34)20(15-18)19-7-4-12-30-25(19)17-8-10-21-22(14-17)32-26(28)23(31-21)13-16-5-2-1-3-6-16/h4,7-12,14-16H,1-3,5-6,13H2,(H2,28,32)(H2,29,33,34)
InChIKeyIIWNEHLFZLSEPF-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.85
Rot. Bonds5

About 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 67088498) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID67088498
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESNc1nc2cc(-c3ncccc3-c3cc(F)ccc3S(N)(=O)=O)ccc2nc1CC1CCCCC1
InChIInChI=1S/C26H26FN5O2S/c27-18-9-11-24(35(29,33)34)20(15-18)19-7-4-12-30-25(19)17-8-10-21-22(14-17)32-26(28)23(31-21)13-16-5-2-1-3-6-16/h4,7-12,14-16H,1-3,5-6,13H2,(H2,28,32)(H2,29,33,34)
InChIKeyIIWNEHLFZLSEPF-UHFFFAOYSA-N
XLogP4.85
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 67088498) is 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is Nc1nc2cc(-c3ncccc3-c3cc(F)ccc3S(N)(=O)=O)ccc2nc1CC1CCCCC1.
What is the InChIKey of 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is IIWNEHLFZLSEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c27-18-9-11-24(35(29,33)34)20(15-18)19-7-4-12-30-25(19)17-8-10-21-22(14-17)32-26(28)23(31-21)13-16-5-2-1-3-6-16/h4,7-12,14-16H,1-3,5-6,13H2,(H2,28,32)(H2,29,33,34).
What are the key properties of 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 491.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-amino-2-(cyclohexylmethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 67088498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).