N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide

C24H33FN2O3S — CID 147623490

IUPACN-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(CCC(C)(C)C)n1
InChIInChI=1S/C24H33FN2O3S/c1-16-7-8-18(21(26-16)13-14-24(3,4)5)10-12-23(28)17(2)19-9-11-22(20(25)15-19)27-31(6,29)30/h7-9,11,15,17,27H,10,12-14H2,1-6H3
InChIKeyGEICHFVVELNITC-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.18
Rot. Bonds9

About N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide

N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 147623490) has the molecular formula C24H33FN2O3S and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID147623490
Molecular FormulaC24H33FN2O3S
Molecular Weight448.60 g/mol
Exact Mass448.22
IUPAC NameN-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(CCC(C)(C)C)n1
InChIInChI=1S/C24H33FN2O3S/c1-16-7-8-18(21(26-16)13-14-24(3,4)5)10-12-23(28)17(2)19-9-11-22(20(25)15-19)27-31(6,29)30/h7-9,11,15,17,27H,10,12-14H2,1-6H3
InChIKeyGEICHFVVELNITC-UHFFFAOYSA-N
XLogP5.18
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

E-4031
CID 3185
E-4031 dihydrochloride
CID 3087190
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223803
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentyl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16224036
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpentyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225032
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(E)-pent-1-enyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225448
N-[[2-(4-tert-butylphenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873561
N-[[2-cyclohexyl-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873654
N-[[2-(3,3-dimethylbutyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873667
N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873756
N-[[2-(cyclohexen-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440023
N-[[2-[(E)-3,3-dimethylbut-1-enyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440786

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide (CID 147623490) is N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide is Cc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(CCC(C)(C)C)n1.
What is the InChIKey of N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is GEICHFVVELNITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O3S/c1-16-7-8-18(21(26-16)13-14-24(3,4)5)10-12-23(28)17(2)19-9-11-22(20(25)15-19)27-31(6,29)30/h7-9,11,15,17,27H,10,12-14H2,1-6H3.
What are the key properties of N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 448.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(3,3-dimethylbutyl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 147623490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).