N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C27H27ClFN5O2S — CID 58229486

IUPACN-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(CCCN4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C27H27ClFN5O2S/c28-27-26(33-37(35,36)23-9-7-21(29)8-10-23)16-20(17-31-27)19-6-11-24-25(15-19)32-22(18-30-24)5-4-14-34-12-2-1-3-13-34/h6-11,15-18,33H,1-5,12-14H2
InChIKeyFQSIFTUYJGPPTH-UHFFFAOYSA-N
MW540.06 g/mol
LogP5.70
Rot. Bonds8

About N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 58229486) has the molecular formula C27H27ClFN5O2S and a molecular weight of 540.06 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID58229486
Molecular FormulaC27H27ClFN5O2S
Molecular Weight540.06 g/mol
Exact Mass539.16
IUPAC NameN-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(CCCN4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C27H27ClFN5O2S/c28-27-26(33-37(35,36)23-9-7-21(29)8-10-23)16-20(17-31-27)19-6-11-24-25(15-19)32-22(18-30-24)5-4-14-34-12-2-1-3-13-34/h6-11,15-18,33H,1-5,12-14H2
InChIKeyFQSIFTUYJGPPTH-UHFFFAOYSA-N
XLogP5.70
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 58229486) is N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncc(CCCN4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is FQSIFTUYJGPPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2S/c28-27-26(33-37(35,36)23-9-7-21(29)8-10-23)16-20(17-31-27)19-6-11-24-25(15-19)32-22(18-30-24)5-4-14-34-12-2-1-3-13-34/h6-11,15-18,33H,1-5,12-14H2.
What are the key properties of N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 540.06 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(3-piperidin-1-ylpropyl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 58229486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).