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

C27H20ClF2N5O2S — CID 44610318

IUPACN-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC(Nc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1)c1ccc(F)cc1
InChIInChI=1S/C27H20ClF2N5O2S/c1-16(17-2-5-20(29)6-3-17)33-26-15-31-23-11-4-18(12-24(23)34-26)19-13-25(27(28)32-14-19)35-38(36,37)22-9-7-21(30)8-10-22/h2-16,35H,1H3,(H,33,34)
InChIKeySMDKDAQQRUWXRB-UHFFFAOYSA-N
MW552.01 g/mol
LogP6.60
Rot. Bonds7

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

N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44610318) has the molecular formula C27H20ClF2N5O2S and a molecular weight of 552.01 g/mol. Its IUPAC name is N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44610318
Molecular FormulaC27H20ClF2N5O2S
Molecular Weight552.01 g/mol
Exact Mass551.10
IUPAC NameN-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC(Nc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1)c1ccc(F)cc1
InChIInChI=1S/C27H20ClF2N5O2S/c1-16(17-2-5-20(29)6-3-17)33-26-15-31-23-11-4-18(12-24(23)34-26)19-13-25(27(28)32-14-19)35-38(36,37)22-9-7-21(30)8-10-22/h2-16,35H,1H3,(H,33,34)
InChIKeySMDKDAQQRUWXRB-UHFFFAOYSA-N
XLogP6.60
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44610318) is N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CC(Nc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is SMDKDAQQRUWXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N5O2S/c1-16(17-2-5-20(29)6-3-17)33-26-15-31-23-11-4-18(12-24(23)34-26)19-13-25(27(28)32-14-19)35-38(36,37)22-9-7-21(30)8-10-22/h2-16,35H,1H3,(H,33,34).
What are the key properties of N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 552.01 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-[1-(4-fluorophenyl)ethylamino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44610318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).