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

C26H29FN2O5S — CID 159515908

IUPACN-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(OCCOc2ccccc2)n1
InChIInChI=1S/C26H29FN2O5S/c1-18-9-10-20(26(28-18)34-16-15-33-22-7-5-4-6-8-22)12-14-25(30)19(2)21-11-13-24(23(27)17-21)29-35(3,31)32/h4-11,13,17,19,29H,12,14-16H2,1-3H3
InChIKeyMBEPWZZHYQBULT-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.66
Rot. Bonds12

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

N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (PubChem CID 159515908) has the molecular formula C26H29FN2O5S and a molecular weight of 500.59 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
PubChem CID159515908
Molecular FormulaC26H29FN2O5S
Molecular Weight500.59 g/mol
Exact Mass500.18
IUPAC NameN-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(OCCOc2ccccc2)n1
InChIInChI=1S/C26H29FN2O5S/c1-18-9-10-20(26(28-18)34-16-15-33-22-7-5-4-6-8-22)12-14-25(30)19(2)21-11-13-24(23(27)17-21)29-35(3,31)32/h4-11,13,17,19,29H,12,14-16H2,1-3H3
InChIKeyMBEPWZZHYQBULT-UHFFFAOYSA-N
XLogP4.66
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (CID 159515908) is N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is Cc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(OCCOc2ccccc2)n1.
What is the InChIKey of N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The InChIKey is MBEPWZZHYQBULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S/c1-18-9-10-20(26(28-18)34-16-15-33-22-7-5-4-6-8-22)12-14-25(30)19(2)21-11-13-24(23(27)17-21)29-35(3,31)32/h4-11,13,17,19,29H,12,14-16H2,1-3H3.
What are the key properties of N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide has a molecular weight of 500.59 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 159515908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).