[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide

C26H30FN3O5S2 — CID 139484729

IUPAC[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide
SMILESC[C@H](NS(=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(N)(=O)=O)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O5S2/c1-16(29-36(33)26(2,3)4)21-13-24(31)30(5)14-23(21)22-12-17(15-37(28,34)35)6-11-20(22)25(32)18-7-9-19(27)10-8-18/h6-14,16,29H,15H2,1-5H3,(H2,28,34,35)/t16-,36?/m0/s1
InChIKeyQKLLBCCCGUOCSK-YVWFHNOASA-N
MW547.67 g/mol
LogP3.32
Rot. Bonds8

About [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide

[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide (PubChem CID 139484729) has the molecular formula C26H30FN3O5S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide
PubChem CID139484729
Molecular FormulaC26H30FN3O5S2
Molecular Weight547.67 g/mol
Exact Mass547.16
IUPAC Name[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide
SMILESC[C@H](NS(=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(N)(=O)=O)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O5S2/c1-16(29-36(33)26(2,3)4)21-13-24(31)30(5)14-23(21)22-12-17(15-37(28,34)35)6-11-20(22)25(32)18-7-9-19(27)10-8-18/h6-14,16,29H,15H2,1-5H3,(H2,28,34,35)/t16-,36?/m0/s1
InChIKeyQKLLBCCCGUOCSK-YVWFHNOASA-N
XLogP3.32
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfonylethylcarbamoyl)phenyl]benzamide
CID 11258615
N-[2-(benzylsulfonylamino)ethyl]-2-(4-fluorobenzoyl)-N-propan-2-ylbenzamide
CID 21568626
N-[2-(benzylsulfonylamino)ethyl]-N-propan-2-yl-2-[4-(trifluoromethyl)benzoyl]benzamide
CID 21568645
4-[4-[(1S,2S)-1-fluoro-2-(propan-2-ylsulfonylamino)cyclohexyl]phenyl]-N-methylbenzamide
CID 60004556
4-[4-[(1R,2S)-1-fluoro-2-(propan-2-ylsulfonylamino)cyclohexyl]phenyl]-N-methylbenzamide
CID 60004586
5-(2-Fluorophenyl)-2-[2-(propylsulfamoyl)propan-2-yl]benzamide
CID 67655948
3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide
CID 91337643
N,N-diethyl-6-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]pyridine-3-sulfonamide
CID 122508188
5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one
CID 129114145
Tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate
CID 134514057
5-[5-(Ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514099
5-[2-(4-Fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514102

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide?
The IUPAC name of [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide (CID 139484729) is [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide.
What is the SMILES notation for [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide?
The canonical SMILES for [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide is C[C@H](NS(=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(N)(=O)=O)ccc1C(=O)c1ccc(F)cc1.
What is the InChIKey of [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide?
The InChIKey is QKLLBCCCGUOCSK-YVWFHNOASA-N. The full InChI is InChI=1S/C26H30FN3O5S2/c1-16(29-36(33)26(2,3)4)21-13-24(31)30(5)14-23(21)22-12-17(15-37(28,34)35)6-11-20(22)25(32)18-7-9-19(27)10-8-18/h6-14,16,29H,15H2,1-5H3,(H2,28,34,35)/t16-,36?/m0/s1.
What are the key properties of [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide?
[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide has a molecular weight of 547.67 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide is sourced from PubChem (CID 139484729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).