N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide

C20H13ClFN3O2S — CID 44609857

IUPACN-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3cnccc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C20H13ClFN3O2S/c21-20-19(25-28(26,27)18-5-3-17(22)4-6-18)10-16(12-24-20)13-1-2-15-11-23-8-7-14(15)9-13/h1-12,25H
InChIKeyATODTJKYNOOJGH-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.89
Rot. Bonds4

About N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide

N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide (PubChem CID 44609857) has the molecular formula C20H13ClFN3O2S and a molecular weight of 413.86 g/mol. Its IUPAC name is N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide
PubChem CID44609857
Molecular FormulaC20H13ClFN3O2S
Molecular Weight413.86 g/mol
Exact Mass413.04
IUPAC NameN-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3cnccc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C20H13ClFN3O2S/c21-20-19(25-28(26,27)18-5-3-17(22)4-6-18)10-16(12-24-20)13-1-2-15-11-23-8-7-14(15)9-13/h1-12,25H
InChIKeyATODTJKYNOOJGH-UHFFFAOYSA-N
XLogP4.89
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide (CID 44609857) is N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3cnccc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide?
The InChIKey is ATODTJKYNOOJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S/c21-20-19(25-28(26,27)18-5-3-17(22)4-6-18)10-16(12-24-20)13-1-2-15-11-23-8-7-14(15)9-13/h1-12,25H.
What are the key properties of N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide?
N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide has a molecular weight of 413.86 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44609857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).