N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide

C23H24F2N2O3S — CID 2728411

IUPACN-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H24F2N2O3S/c1-2-3-4-6-17-8-10-21(11-9-17)31(28,29)27-23-22(7-5-12-26-23)30-16-18-13-19(24)15-20(25)14-18/h5,7-15H,2-4,6,16H2,1H3,(H,26,27)
InChIKeyCMBPTSNVHWPLFU-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.47
Rot. Bonds10

About N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide

N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide (PubChem CID 2728411) has the molecular formula C23H24F2N2O3S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide
PubChem CID2728411
Molecular FormulaC23H24F2N2O3S
Molecular Weight446.52 g/mol
Exact Mass446.15
IUPAC NameN-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H24F2N2O3S/c1-2-3-4-6-17-8-10-21(11-9-17)31(28,29)27-23-22(7-5-12-26-23)30-16-18-13-19(24)15-20(25)14-18/h5,7-15H,2-4,6,16H2,1H3,(H,26,27)
InChIKeyCMBPTSNVHWPLFU-UHFFFAOYSA-N
XLogP5.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide (CID 2728411) is N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide?
The InChIKey is CMBPTSNVHWPLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3S/c1-2-3-4-6-17-8-10-21(11-9-17)31(28,29)27-23-22(7-5-12-26-23)30-16-18-13-19(24)15-20(25)14-18/h5,7-15H,2-4,6,16H2,1H3,(H,26,27).
What are the key properties of N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide?
N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide has a molecular weight of 446.52 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 2728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).