N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C22H14ClFN6O2S — CID 74538919

IUPACN-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-n4cncn4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C22H14ClFN6O2S/c23-22-20(29-33(31,32)17-4-2-16(24)3-5-17)10-15(11-27-22)14-1-6-19-18(9-14)21(7-8-26-19)30-13-25-12-28-30/h1-13,29H
InChIKeyKACJTQRIARGLRS-UHFFFAOYSA-N
MW480.91 g/mol
LogP4.47
Rot. Bonds5

About N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 74538919) has the molecular formula C22H14ClFN6O2S and a molecular weight of 480.91 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID74538919
Molecular FormulaC22H14ClFN6O2S
Molecular Weight480.91 g/mol
Exact Mass480.06
IUPAC NameN-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-n4cncn4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C22H14ClFN6O2S/c23-22-20(29-33(31,32)17-4-2-16(24)3-5-17)10-15(11-27-22)14-1-6-19-18(9-14)21(7-8-26-19)30-13-25-12-28-30/h1-13,29H
InChIKeyKACJTQRIARGLRS-UHFFFAOYSA-N
XLogP4.47
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 74538919) is N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-n4cncn4)c3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is KACJTQRIARGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN6O2S/c23-22-20(29-33(31,32)17-4-2-16(24)3-5-17)10-15(11-27-22)14-1-6-19-18(9-14)21(7-8-26-19)30-13-25-12-28-30/h1-13,29H.
What are the key properties of N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 480.91 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(1,2,4-triazol-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 74538919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).