N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C27H26ClFN4O2S — CID 58229490

IUPACN-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(CCC4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C27H26ClFN4O2S/c28-27-26(33-36(34,35)23-11-8-21(29)9-12-23)15-20(16-31-27)19-7-13-24-25(14-19)32-22(17-30-24)10-6-18-4-2-1-3-5-18/h7-9,11-18,33H,1-6,10H2
InChIKeyBOVVAECURRIWGY-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.80
Rot. Bonds7

About N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 58229490) has the molecular formula C27H26ClFN4O2S and a molecular weight of 525.05 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID58229490
Molecular FormulaC27H26ClFN4O2S
Molecular Weight525.05 g/mol
Exact Mass524.14
IUPAC NameN-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(CCC4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C27H26ClFN4O2S/c28-27-26(33-36(34,35)23-11-8-21(29)9-12-23)15-20(16-31-27)19-7-13-24-25(14-19)32-22(17-30-24)10-6-18-4-2-1-3-5-18/h7-9,11-18,33H,1-6,10H2
InChIKeyBOVVAECURRIWGY-UHFFFAOYSA-N
XLogP6.80
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-{2-Chloro-5-[4-(Morpholin-4-Yl)quinolin-6-Yl]pyridin-3-Yl}-4-Fluorobenzenesulfonamide
CID 44608915
N-[5-(pyridin-3-yl)quinolin-8-yl]-3-(trifluoromethyl)benzene-1-sulfonamide
CID 118873492
9-chloro-5H-6-thia-4,5-diaza-chrysene 6,6-dioxide
CID 16759933
N-[2-chloro-5-[3-(cyclohexylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608114
N-(2-Chloro-5-(3-(piperazin-1-yl)quinoxalin-6-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44608429
N-[2-chloro-5-[3-(2-methoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608432
N-[2-chloro-5-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608754
N-[2-chloro-5-(3-morpholin-4-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609387
N-[2-chloro-5-[3-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609388
N-[2-chloro-5-[4-(4-hydroxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609391
N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609547
N-[2-chloro-5-[3-[2-methoxyethyl(methyl)amino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610162

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 58229490) is N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncc(CCC4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is BOVVAECURRIWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2S/c28-27-26(33-36(34,35)23-11-8-21(29)9-12-23)15-20(16-31-27)19-7-13-24-25(14-19)32-22(17-30-24)10-6-18-4-2-1-3-5-18/h7-9,11-18,33H,1-6,10H2.
What are the key properties of N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 525.05 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(2-cyclohexylethyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 58229490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).