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

C23H29FN2O4S — CID 159846915

IUPACN-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCC(C)=CCOc1nc(C)ccc1CCC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H29FN2O4S/c1-15(2)12-13-30-23-18(7-6-16(3)25-23)9-11-22(27)17(4)19-8-10-21(20(24)14-19)26-31(5,28)29/h6-8,10,12,14,17,26H,9,11,13H2,1-5H3
InChIKeyNPKRRRZHIQRHIL-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.55
Rot. Bonds10

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

N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (PubChem CID 159846915) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
PubChem CID159846915
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC NameN-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCC(C)=CCOc1nc(C)ccc1CCC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H29FN2O4S/c1-15(2)12-13-30-23-18(7-6-16(3)25-23)9-11-22(27)17(4)19-8-10-21(20(24)14-19)26-31(5,28)29/h6-8,10,12,14,17,26H,9,11,13H2,1-5H3
InChIKeyNPKRRRZHIQRHIL-UHFFFAOYSA-N
XLogP4.55
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159515908
N-[2-fluoro-4-[5-[2-(4-methoxypiperidin-1-yl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 161021654
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 161062741
N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159929546
N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147465919
N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159338395
ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate
CID 157088083
N-[[6-tert-butyl-2-(3-methylbutoxy)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67441632
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71698888
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (CID 159846915) is N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is CC(C)=CCOc1nc(C)ccc1CCC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The InChIKey is NPKRRRZHIQRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-15(2)12-13-30-23-18(7-6-16(3)25-23)9-11-22(27)17(4)19-8-10-21(20(24)14-19)26-31(5,28)29/h6-8,10,12,14,17,26H,9,11,13H2,1-5H3.
What are the key properties of N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide has a molecular weight of 448.56 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 159846915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).