N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide

C24H33FN2O3S — CID 157305447

IUPACN-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCCCCCCc1nc(C)ccc1CCC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H33FN2O3S/c1-5-6-7-8-9-22-19(11-10-17(2)26-22)13-15-24(28)18(3)20-12-14-23(21(25)16-20)27-31(4,29)30/h10-12,14,16,18,27H,5-9,13,15H2,1-4H3
InChIKeyBCKHZBZPEXDALZ-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.33
Rot. Bonds12

About N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide

N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide (PubChem CID 157305447) has the molecular formula C24H33FN2O3S and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide
PubChem CID157305447
Molecular FormulaC24H33FN2O3S
Molecular Weight448.60 g/mol
Exact Mass448.22
IUPAC NameN-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCCCCCCc1nc(C)ccc1CCC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H33FN2O3S/c1-5-6-7-8-9-22-19(11-10-17(2)26-22)13-15-24(28)18(3)20-12-14-23(21(25)16-20)27-31(4,29)30/h10-12,14,16,18,27H,5-9,13,15H2,1-4H3
InChIKeyBCKHZBZPEXDALZ-UHFFFAOYSA-N
XLogP5.33
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.33
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-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide (CID 157305447) is N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide is CCCCCCc1nc(C)ccc1CCC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The InChIKey is BCKHZBZPEXDALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O3S/c1-5-6-7-8-9-22-19(11-10-17(2)26-22)13-15-24(28)18(3)20-12-14-23(21(25)16-20)27-31(4,29)30/h10-12,14,16,18,27H,5-9,13,15H2,1-4H3.
What are the key properties of N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide?
N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide has a molecular weight of 448.60 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-(2-hexyl-6-methyl-3-pyridinyl)-3-oxopentan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 157305447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).