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

C40H28Cl2F3N9O4S2 — CID 158707713

IUPACN-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1.O=S(=O)(Nc1cc(-c2ccc3ncc(F)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN5O2S.C19H11ClF2N4O2S/c1-28(2)20-12-24-17-8-3-13(9-18(17)26-20)14-10-19(21(22)25-11-14)27-31(29,30)16-6-4-15(23)5-7-16;20-19-17(26-29(27,28)14-4-2-13(21)3-5-14)8-12(9-24-19)11-1-6-15-16(7-11)25-18(22)10-23-15/h3-12,27H,1-2H3;1-10,26H
InChIKeyIIICZPZEJIGJSR-UHFFFAOYSA-N
MW890.76 g/mol
LogP8.78
Rot. Bonds9

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

N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 158707713) has the molecular formula C40H28Cl2F3N9O4S2 and a molecular weight of 890.76 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID158707713
Molecular FormulaC40H28Cl2F3N9O4S2
Molecular Weight890.76 g/mol
Exact Mass889.10
IUPAC NameN-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1.O=S(=O)(Nc1cc(-c2ccc3ncc(F)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN5O2S.C19H11ClF2N4O2S/c1-28(2)20-12-24-17-8-3-13(9-18(17)26-20)14-10-19(21(22)25-11-14)27-31(29,30)16-6-4-15(23)5-7-16;20-19-17(26-29(27,28)14-4-2-13(21)3-5-14)8-12(9-24-19)11-1-6-15-16(7-11)25-18(22)10-23-15/h3-12,27H,1-2H3;1-10,26H
InChIKeyIIICZPZEJIGJSR-UHFFFAOYSA-N
XLogP8.78
TPSA172.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.76
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

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-(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-[3-[2-methoxyethyl(methyl)amino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610162
N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]pyridin-3-yl]-4-fluorobenzenesulfonamide
CID 44610163
N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610316
N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610317
N-[2-chloro-5-[3-(2-phenylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610483
N-[5-[3-(3-azabicyclo[3.2.2]nonan-3-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610484
N-(2-Chloro-5-(3-(pyridin-4-yl)quinoxalin-6-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide
CID 53363611

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 158707713) is N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is CN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1.O=S(=O)(Nc1cc(-c2ccc3ncc(F)nc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is IIICZPZEJIGJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2S.C19H11ClF2N4O2S/c1-28(2)20-12-24-17-8-3-13(9-18(17)26-20)14-10-19(21(22)25-11-14)27-31(29,30)16-6-4-15(23)5-7-16;20-19-17(26-29(27,28)14-4-2-13(21)3-5-14)8-12(9-24-19)11-1-6-15-16(7-11)25-18(22)10-23-15/h3-12,27H,1-2H3;1-10,26H.
What are the key properties of N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 890.76 g/mol, XLogP of 8.78, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide;N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 158707713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).