N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide

C20H14ClFN2O3S2 — CID 67972731

IUPACN-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1SCc1cccnc1F)c1cc2ccccc2o1
InChIInChI=1S/C20H14ClFN2O3S2/c21-15-7-8-18(28-12-14-5-3-9-23-20(14)22)16(11-15)24-29(25,26)19-10-13-4-1-2-6-17(13)27-19/h1-11,24H,12H2
InChIKeyNTKSATNPIKHLHH-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.71
Rot. Bonds6

About N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide

N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 67972731) has the molecular formula C20H14ClFN2O3S2 and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
PubChem CID67972731
Molecular FormulaC20H14ClFN2O3S2
Molecular Weight448.93 g/mol
Exact Mass448.01
IUPAC NameN-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1SCc1cccnc1F)c1cc2ccccc2o1
InChIInChI=1S/C20H14ClFN2O3S2/c21-15-7-8-18(28-12-14-5-3-9-23-20(14)22)16(11-15)24-29(25,26)19-10-13-4-1-2-6-17(13)27-19/h1-11,24H,12H2
InChIKeyNTKSATNPIKHLHH-UHFFFAOYSA-N
XLogP5.71
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide (CID 67972731) is N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide is O=S(=O)(Nc1cc(Cl)ccc1SCc1cccnc1F)c1cc2ccccc2o1.
What is the InChIKey of N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is NTKSATNPIKHLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O3S2/c21-15-7-8-18(28-12-14-5-3-9-23-20(14)22)16(11-15)24-29(25,26)19-10-13-4-1-2-6-17(13)27-19/h1-11,24H,12H2.
What are the key properties of N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 448.93 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(2-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 67972731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).