N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C23H16ClF3N4O3S — CID 11960338

IUPACN-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccnc1-c1ccc(COc2ccc(Cl)nc2)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H16ClF3N4O3S/c24-20-10-9-17(13-30-20)34-14-15-5-7-16(8-6-15)21-22(29-12-11-28-21)31-35(32,33)19-4-2-1-3-18(19)23(25,26)27/h1-13H,14H2,(H,29,31)
InChIKeyWVNXFUOTDDMKDD-UHFFFAOYSA-N
MW520.92 g/mol
LogP5.59
Rot. Bonds7

About N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 11960338) has the molecular formula C23H16ClF3N4O3S and a molecular weight of 520.92 g/mol. Its IUPAC name is N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID11960338
Molecular FormulaC23H16ClF3N4O3S
Molecular Weight520.92 g/mol
Exact Mass520.06
IUPAC NameN-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccnc1-c1ccc(COc2ccc(Cl)nc2)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H16ClF3N4O3S/c24-20-10-9-17(13-30-20)34-14-15-5-7-16(8-6-15)21-22(29-12-11-28-21)31-35(32,33)19-4-2-1-3-18(19)23(25,26)27/h1-13H,14H2,(H,29,31)
InChIKeyWVNXFUOTDDMKDD-UHFFFAOYSA-N
XLogP5.59
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
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-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 11960338) is N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1nccnc1-c1ccc(COc2ccc(Cl)nc2)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WVNXFUOTDDMKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O3S/c24-20-10-9-17(13-30-20)34-14-15-5-7-16(8-6-15)21-22(29-12-11-28-21)31-35(32,33)19-4-2-1-3-18(19)23(25,26)27/h1-13H,14H2,(H,29,31).
What are the key properties of N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 520.92 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(6-chloro-3-pyridinyl)oxymethyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11960338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).